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Hydrogen-bonded porous solid derived from trimesic amide Anja R. A. Palmans,a Jef A. J. M. Vekemans,*a Huub Kooijman,b Anton L. Spekb† and E. W. Meijera Chem. Commun., 1997 2247 CCDC 182/632. |
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cif¼û¸½¼þ»ò½«ÒÔÏÂÎÄ°æ´æ³Écif£º data_CSD_CIF_RUHWUM _audit_creation_date 1998-02-12 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD RUHWUM _chemical_formula_sum 'C24 H18 N6 O3' _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P -3' _symmetry_Int_Tables_number 147 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -xy,-x,z 4 -x,-y,-z 5 y,-xy,-z 6 x-y,x,-z _cell_length_a 13.8762(10) _cell_length_b 13.8762(10) _cell_length_c 8.4005(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 2 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 N 0.68 O 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.03460(7) 0.51809(7) 0.32316(10) N1 N -0.05664(8) 0.36036(8) 0.20533(12) N2 N 0.20595(9) 0.40113(9) 0.04144(12) C1 C -0.21882(9) 0.37469(9) 0.26825(13) C2 C -0.29182(10) 0.26062(9) 0.26897(13) C3 C -0.09457(9) 0.42506(9) 0.26928(13) C4 C 0.05791(9) 0.39483(9) 0.19665(14) C5 C 0.09913(10) 0.37279(11) 0.05960(15) C6 C 0.27497(11) 0.45394(12) 0.16137(16) C7 C 0.24053(11) 0.47778(13) 0.30322(17) C8 C 0.13033(11) 0.44781(11) 0.32255(15) H1 H -0.1017(12) 0.3013(12) 0.1410(17) H2 H -0.2652(11) 0.2094(11) 0.2725(16) H3 H 0.0501(12) 0.3336(12) -0.0304(18) H4 H 0.3529(14) 0.4774(13) 0.1442(18) H5 H 0.2945(14) 0.5180(13) 0.389(2) H6 H 0.1058(12) 0.4616(13) 0.4168(19) C1B* C -0.40649(9) 0.21882(9) 0.26825(13) C2B* C -0.44756(10) 0.29182(9) 0.26897(13) C1A* C -0.37469(9) 0.40649(9) 0.26825(13) C2A* C -0.26062(10) 0.44756(9) 0.26897(13) H2A* H -0.2094(11) 0.5254(11) 0.2725(16) C3A* C -0.42506(9) 0.48037(9) 0.26928(13) O1A* O -0.51809(7) 0.44731(7) 0.32316(10) N1A* N -0.36036(8) 0.58300(8) 0.20533(12) C4A* C -0.39483(9) 0.66308(9) 0.19665(14) C5A* C -0.37279(10) 0.72634(11) 0.05960(15) N2A* N -0.40113(9) 0.80482(9) 0.04144(12) C6A* C -0.45394(11) 0.82103(12) 0.16137(16) C7A* C -0.47778(11) 0.76275(13) 0.30322(17) C8A* C -0.44781(11) 0.68252(11) 0.32255(15) H6A* H -0.4616(12) 0.6442(13) 0.4168(19) H5A* H -0.5180(14) 0.7765(13) 0.389(2) H4A* H -0.4774(14) 0.8755(13) 0.1442(18) H3A* H -0.3336(12) 0.7165(12) -0.0304(18) H1A* H -0.3013(12) 0.5970(12) 0.1410(17) H2B* H -0.5254(11) 0.2652(11) 0.2725(16) C3B* C -0.48037(9) 0.09457(9) 0.26928(13) O1B* O -0.44731(7) 0.03460(7) 0.32316(10) N1B* N -0.58300(8) 0.05664(8) 0.20533(12) C4B* C -0.66308(9) -0.05791(9) 0.19665(14) C5B* C -0.72634(10) -0.09913(11) 0.05960(15) N2B* N -0.80482(9) -0.20595(9) 0.04144(12) C6B* C -0.82103(11) -0.27497(12) 0.16137(16) C7B* C -0.76275(11) -0.24053(13) 0.30322(17) C8B* C -0.68252(11) -0.13033(11) 0.32255(15) H6B* H -0.6442(12) -0.1058(13) 0.4168(19) H5B* H -0.7765(14) -0.2945(13) 0.389(2) H4B* H -0.8755(14) -0.3529(13) 0.1442(18) H3B* H -0.7165(12) -0.0501(12) -0.0304(18) H1B* H -0.5970(12) 0.1017(12) 0.1410(17) |
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