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cingym

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[求助] 求POCl3和SOCl2的晶体结构数据已有1人参与

求POCl3和SOCl2的晶体结构数据，为了方便解答学生键角的问题，需要晶体学数据支撑，谢谢/

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1楼 2024-01-17 21:53:52

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rlafite

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~~~~~~~~~POCl3~~~~~JSON~~~~~~~~
{
  "PC_Compounds": [
{
   "id": {
      "id": {
      "cid": 24813
      }
   },
   "atoms": {
      "aid": [
      1,
      2,
      3,
      4,
      5
      ],
      "element": [
      17,
      17,
      17,
      15,
      8
      ]
   },
   "bonds": {
      "aid1": [
      1,
      2,
      3,
      4
      ],
      "aid2": [
      4,
      4,
      4,
      5
      ],
      "order": [
      1,
      1,
      1,
      2
      ]
   },
   "coords": [
      {
      "type": [
         1,
         5,
         255
      ],
      "aid": [
         1,
         2,
         3,
         4,
         5
      ],
      "conformers": [
         {
            "x": [
            3.732,
            2,
            2.366,
            2.866,
            3.366
            ],
            "y": [
            0.5,
            -0.5,
            0.866,
            0,
            -0.866
            ]
         }
      ]
      }
   ],
   "charge": 0,
   "props": [
      {
      "urn": {
         "label": "Compound",
         "name": "Canonicalized",
         "datatype": 5,
         "release": "2021.10.14"
      },
      "value": {
         "ival": 1
      }
      },
      {
      "urn": {
         "label": "Compound Complexity",
         "datatype": 7,
         "implementation": "E_COMPLEXITY",
         "version": "3.4.8.18",
         "software": "Cactvs",
         "source": "Xemistry GmbH",
         "release": "2021.10.14"
      },
      "value": {
         "fval": 53
      }
      },
      {
      "urn": {
         "label": "Count",
         "name": "Hydrogen Bond Acceptor",
         "datatype": 5,
         "implementation": "E_NHACCEPTORS",
         "version": "3.4.8.18",
         "software": "Cactvs",
         "source": "Xemistry GmbH",
         "release": "2021.10.14"
      },
      "value": {
         "ival": 1
      }
      },
      {
      "urn": {
         "label": "Count",
         "name": "Hydrogen Bond Donor",
         "datatype": 5,
         "implementation": "E_NHDONORS",
         "version": "3.4.8.18",
         "software": "Cactvs",
         "source": "Xemistry GmbH",
         "release": "2021.10.14"
      },
      "value": {
         "ival": 0
      }
      },
      {
      "urn": {
         "label": "Count",
         "name": "Rotatable Bond",
         "datatype": 5,
         "implementation": "E_NROTBONDS",
         "version": "3.4.8.18",
         "software": "Cactvs",
         "source": "Xemistry GmbH",
         "release": "2021.10.14"
      },
      "value": {
         "ival": 0
      }
      },
      {
      "urn": {
         "label": "Fingerprint",
         "name": "SubStructure Keys",
         "datatype": 16,
         "parameters": "extended 2",
         "implementation": "E_SCREEN",
         "version": "3.4.8.18",
         "software": "Cactvs",
         "source": "Xemistry GmbH",
         "release": "2021.10.14"
      },
      "value": {
         "binary": "00000371000020020600000000000000000000000000000000000000000000000000000000000000000000200000000000000000000000000040000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"
      }
      },
      {
      "urn": {
         "label": "IUPAC Name",
         "name": "Allowed",
         "datatype": 1,
         "version": "2.7.0",
         "software": "Lexichem TK",
         "source": "OpenEye Scientific Software",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "phosphoryl trichloride"
      }
      },
      {
      "urn": {
         "label": "IUPAC Name",
         "name": "CAS-like Style",
         "datatype": 1,
         "version": "2.7.0",
         "software": "Lexichem TK",
         "source": "OpenEye Scientific Software",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "phosphoryl trichloride"
      }
      },
      {
      "urn": {
         "label": "IUPAC Name",
         "name": "Markup",
         "datatype": 1,
         "version": "2.7.0",
         "software": "Lexichem TK",
         "source": "OpenEye Scientific Software",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "phosphoryl trichloride"
      }
      },
      {
      "urn": {
         "label": "IUPAC Name",
         "name": "Preferred",
         "datatype": 1,
         "version": "2.7.0",
         "software": "Lexichem TK",
         "source": "OpenEye Scientific Software",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "phosphoryl trichloride"
      }
      },
      {
      "urn": {
         "label": "IUPAC Name",
         "name": "Systematic",
         "datatype": 1,
         "version": "2.7.0",
         "software": "Lexichem TK",
         "source": "OpenEye Scientific Software",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "phosphoryl trichloride"
      }
      },
      {
      "urn": {
         "label": "IUPAC Name",
         "name": "Traditional",
         "datatype": 1,
         "version": "2.7.0",
         "software": "Lexichem TK",
         "source": "OpenEye Scientific Software",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "phosphoryl trichloride"
      }
      },
      {
      "urn": {
         "label": "InChI",
         "name": "Standard",
         "datatype": 1,
         "version": "1.0.6",
         "software": "InChI",
         "source": "iupac.org",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "InChI=1S/Cl3OP/c1-5(2,3)4"
      }
      },
      {
      "urn": {
         "label": "InChIKey",
         "name": "Standard",
         "datatype": 1,
         "version": "1.0.6",
         "software": "InChI",
         "source": "iupac.org",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "XHXFXVLFKHQFAL-UHFFFAOYSA-N"
      }
      },
      {
      "urn": {
         "label": "Log P",
         "name": "XLogP3-AA",
         "datatype": 7,
         "version": "3.0",
         "source": "sioc-ccbg.ac.cn",
         "release": "2021.10.14"
      },
      "value": {
         "fval": 1.7
      }
      },
      {
      "urn": {
         "label": "Mass",
         "name": "Exact",
         "datatype": 1,
         "version": "2.2",
         "software": "PubChem",
         "source": "ncbi.nlm.nih.gov",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "151.875235"
      }
      },
      {
      "urn": {
         "label": "Molecular Formula",
         "datatype": 1,
         "version": "2.2",
         "software": "PubChem",
         "source": "ncbi.nlm.nih.gov",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "Cl3OP"
      }
      },
      {
      "urn": {
         "label": "Molecular Weight",
         "datatype": 1,
         "version": "2.2",
         "software": "PubChem",
         "source": "ncbi.nlm.nih.gov",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "153.33"
      }
      },
      {
      "urn": {
         "label": "SMILES",
         "name": "Canonical",
         "datatype": 1,
         "version": "2.3.0",
         "software": "OEChem",
         "source": "OpenEye Scientific Software",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "O=P(Cl)(Cl)Cl"
      }
      },
      {
      "urn": {
         "label": "SMILES",
         "name": "Isomeric",
         "datatype": 1,
         "version": "2.3.0",
         "software": "OEChem",
         "source": "OpenEye Scientific Software",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "O=P(Cl)(Cl)Cl"
      }
      },
      {
      "urn": {
         "label": "Topological",
         "name": "Polar Surface Area",
         "datatype": 7,
         "implementation": "E_TPSA",
         "version": "3.4.8.18",
         "software": "Cactvs",
         "source": "Xemistry GmbH",
         "release": "2021.10.14"
      },
      "value": {
         "fval": 17.1
      }
      },
      {
      "urn": {
         "label": "Weight",
         "name": "MonoIsotopic",
         "datatype": 1,
         "version": "2.2",
         "software": "PubChem",
         "source": "ncbi.nlm.nih.gov",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "151.875235"
      }
      }
   ],
   "count": {
      "heavy_atom": 5,
      "atom_chiral": 0,
      "atom_chiral_def": 0,
      "atom_chiral_undef": 0,
      "bond_chiral": 0,
      "bond_chiral_def": 0,
      "bond_chiral_undef": 0,
      "isotope_atom": 0,
      "covalent_unit": 1,
      "tautomers": -1
   }
}
  ]
}

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3楼2024-01-18 00:45:28

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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rlafite

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【答案】应助回帖

感谢参与，应助指数 +1

~~~~~~~~POCl3~~~~~~~SDF~~
24813
  -OEChem-01172411422D

  5  4  0    0  0  0  0  0  0999 V2000
3.7320 0.5000 0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
2.0000 -0.5000 0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
2.3660 0.8660 0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
2.8660 0.0000 0.0000 P 0  0  0  0  0  0  0  0  0  0  0  0
3.3660 -0.8660 0.0000 O 0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24813

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
53

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAIAIGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phosphoryl trichloride

> <PUBCHEM_IUPAC_CAS_NAME>
phosphoryl trichloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
phosphoryl trichloride

> <PUBCHEM_IUPAC_NAME>
phosphoryl trichloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phosphoryl trichloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phosphoryl trichloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/Cl3OP/c1-5(2,3)4

> <PUBCHEM_IUPAC_INCHIKEY>
XHXFXVLFKHQFAL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
151.875235

> <PUBCHEM_MOLECULAR_FORMULA>
Cl3OP

> <PUBCHEM_MOLECULAR_WEIGHT>
153.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
O=P(Cl)(Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
O=P(Cl)(Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
151.875235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$

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2楼2024-01-18 00:43:26

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

rlafite

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【答案】应助回帖

~~~~~~SOCl2~~~~~JSON~~~~~~
{
  "PC_Compounds": [
{
   "id": {
      "id": {
      "cid": 24386
      }
   },
   "atoms": {
      "aid": [
      1,
      2,
      3,
      4
      ],
      "element": [
      17,
      17,
      16,
      8
      ]
   },
   "bonds": {
      "aid1": [
      1,
      2,
      3
      ],
      "aid2": [
      3,
      3,
      4
      ],
      "order": [
      1,
      1,
      2
      ]
   },
   "coords": [
      {
      "type": [
         1,
         5,
         255
      ],
      "aid": [
         1,
         2,
         3,
         4
      ],
      "conformers": [
         {
            "x": [
            3.732,
            2,
            2.866,
            2.866
            ],
            "y": [
            0.75,
            0.75,
            0.25,
            -0.75
            ]
         }
      ]
      }
   ],
   "charge": 0,
   "props": [
      {
      "urn": {
         "label": "Compound",
         "name": "Canonicalized",
         "datatype": 5,
         "release": "2021.10.14"
      },
      "value": {
         "ival": 1
      }
      },
      {
      "urn": {
         "label": "Compound Complexity",
         "datatype": 7,
         "implementation": "E_COMPLEXITY",
         "version": "3.4.8.18",
         "software": "Cactvs",
         "source": "Xemistry GmbH",
         "release": "2021.10.14"
      },
      "value": {
         "fval": 29
      }
      },
      {
      "urn": {
         "label": "Count",
         "name": "Hydrogen Bond Acceptor",
         "datatype": 5,
         "implementation": "E_NHACCEPTORS",
         "version": "3.4.8.18",
         "software": "Cactvs",
         "source": "Xemistry GmbH",
         "release": "2021.10.14"
      },
      "value": {
         "ival": 2
      }
      },
      {
      "urn": {
         "label": "Count",
         "name": "Hydrogen Bond Donor",
         "datatype": 5,
         "implementation": "E_NHDONORS",
         "version": "3.4.8.18",
         "software": "Cactvs",
         "source": "Xemistry GmbH",
         "release": "2021.10.14"
      },
      "value": {
         "ival": 0
      }
      },
      {
      "urn": {
         "label": "Count",
         "name": "Rotatable Bond",
         "datatype": 5,
         "implementation": "E_NROTBONDS",
         "version": "3.4.8.18",
         "software": "Cactvs",
         "source": "Xemistry GmbH",
         "release": "2021.10.14"
      },
      "value": {
         "ival": 0
      }
      },
      {
      "urn": {
         "label": "Fingerprint",
         "name": "SubStructure Keys",
         "datatype": 16,
         "parameters": "extended 2",
         "implementation": "E_SCREEN",
         "version": "3.4.8.18",
         "software": "Cactvs",
         "source": "Xemistry GmbH",
         "release": "2021.10.14"
      },
      "value": {
         "binary": "00000371000020004600000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"
      }
      },
      {
      "urn": {
         "label": "IUPAC Name",
         "name": "Allowed",
         "datatype": 1,
         "version": "2.7.0",
         "software": "Lexichem TK",
         "source": "OpenEye Scientific Software",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "thionyl chloride"
      }
      },
      {
      "urn": {
         "label": "IUPAC Name",
         "name": "CAS-like Style",
         "datatype": 1,
         "version": "2.7.0",
         "software": "Lexichem TK",
         "source": "OpenEye Scientific Software",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "thionyl dichloride"
      }
      },
      {
      "urn": {
         "label": "IUPAC Name",
         "name": "Markup",
         "datatype": 1,
         "version": "2.7.0",
         "software": "Lexichem TK",
         "source": "OpenEye Scientific Software",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "thionyl dichloride"
      }
      },
      {
      "urn": {
         "label": "IUPAC Name",
         "name": "Preferred",
         "datatype": 1,
         "version": "2.7.0",
         "software": "Lexichem TK",
         "source": "OpenEye Scientific Software",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "thionyl dichloride"
      }
      },
      {
      "urn": {
         "label": "IUPAC Name",
         "name": "Systematic",
         "datatype": 1,
         "version": "2.7.0",
         "software": "Lexichem TK",
         "source": "OpenEye Scientific Software",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "thionyl dichloride"
      }
      },
      {
      "urn": {
         "label": "IUPAC Name",
         "name": "Traditional",
         "datatype": 1,
         "version": "2.7.0",
         "software": "Lexichem TK",
         "source": "OpenEye Scientific Software",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "thionyl chloride"
      }
      },
      {
      "urn": {
         "label": "InChI",
         "name": "Standard",
         "datatype": 1,
         "version": "1.0.6",
         "software": "InChI",
         "source": "iupac.org",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "InChI=1S/Cl2OS/c1-4(2)3"
      }
      },
      {
      "urn": {
         "label": "InChIKey",
         "name": "Standard",
         "datatype": 1,
         "version": "1.0.6",
         "software": "InChI",
         "source": "iupac.org",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "FYSNRJHAOHDILO-UHFFFAOYSA-N"
      }
      },
      {
      "urn": {
         "label": "Log P",
         "name": "XLogP3-AA",
         "datatype": 7,
         "version": "3.0",
         "source": "sioc-ccbg.ac.cn",
         "release": "2021.10.14"
      },
      "value": {
         "fval": 1.5
      }
      },
      {
      "urn": {
         "label": "Mass",
         "name": "Exact",
         "datatype": 1,
         "version": "2.2",
         "software": "PubChem",
         "source": "ncbi.nlm.nih.gov",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "117.9046912"
      }
      },
      {
      "urn": {
         "label": "Molecular Formula",
         "datatype": 1,
         "version": "2.2",
         "software": "PubChem",
         "source": "ncbi.nlm.nih.gov",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "Cl2OS"
      }
      },
      {
      "urn": {
         "label": "Molecular Weight",
         "datatype": 1,
         "version": "2.2",
         "software": "PubChem",
         "source": "ncbi.nlm.nih.gov",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "118.97"
      }
      },
      {
      "urn": {
         "label": "SMILES",
         "name": "Canonical",
         "datatype": 1,
         "version": "2.3.0",
         "software": "OEChem",
         "source": "OpenEye Scientific Software",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "O=S(Cl)Cl"
      }
      },
      {
      "urn": {
         "label": "SMILES",
         "name": "Isomeric",
         "datatype": 1,
         "version": "2.3.0",
         "software": "OEChem",
         "source": "OpenEye Scientific Software",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "O=S(Cl)Cl"
      }
      },
      {
      "urn": {
         "label": "Topological",
         "name": "Polar Surface Area",
         "datatype": 7,
         "implementation": "E_TPSA",
         "version": "3.4.8.18",
         "software": "Cactvs",
         "source": "Xemistry GmbH",
         "release": "2021.10.14"
      },
      "value": {
         "fval": 36.3
      }
      },
      {
      "urn": {
         "label": "Weight",
         "name": "MonoIsotopic",
         "datatype": 1,
         "version": "2.2",
         "software": "PubChem",
         "source": "ncbi.nlm.nih.gov",
         "release": "2021.10.14"
      },
      "value": {
         "sval": "117.9046912"
      }
      }
   ],
   "count": {
      "heavy_atom": 4,
      "atom_chiral": 0,
      "atom_chiral_def": 0,
      "atom_chiral_undef": 0,
      "bond_chiral": 0,
      "bond_chiral_def": 0,
      "bond_chiral_undef": 0,
      "isotope_atom": 0,
      "covalent_unit": 1,
      "tautomers": -1
   }
}
  ]
}

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