【求助】XRD标准谱图 - 晶体 - 粉末晶体 - 小木虫论坛-学术科研互动平台

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1楼 2010-10-20 10:34:55

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daxu

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lilidong(金币+1):47-2052啊，同学，但是还是给你个钱 2010-10-20 14:40:38

Name and formula

Reference code: 00-047-2025

PDF index name: 1,2-Dibehenoyl-sn-glycerol

Empirical formula: C47H92O5
Chemical formula: C47H92O5

Crystallographic parameters

Crystal system: Unknown

RIR: -

Subfiles and Quality

Subfiles: Organic
Quality: Doubtful (O)

Comments

Sample preparation: Prepared by debenzylation of 1,2-dibehenoyl-3-benzyl-sn-glycerol with dimethylboronbromide and crystallized from hexane to form the b' phase.

References

Primary reference: Kodali, D., Fahey, D., Small, D., Biochemistry, 29, 10771, (1990)

Peak list

No. h k l    d [A]    2Theta[deg] I [%]
  1                   57.00000    1.549    100.0
  2                   28.40000    3.108    10.0
  3                   19.00000    4.647    50.0
  4                   11.40000    7.749    10.0
  5                   9.50000    9.302    10.0
  6                   7.00000 12.636    10.0
  7                   6.20000 14.274    10.0
  8                   5.40000 16.402    10.0
  9                   5.10000 17.374    10.0
10                   4.88000 18.164    10.0
11                   4.70000 18.866    10.0
12                   4.45000 19.936    50.0
13                   4.38000 20.258    10.0
14                   4.27000 20.786    50.0
15                   4.13000 21.499    10.0
16                   4.05000 21.929    80.0
17                   3.75000 23.707    50.0

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4楼2010-10-20 13:13:24

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fangxs

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lilidong(金币+2): 2010-10-20 14:38:49
lilidong(金币+1):你好，我想问一下有没有PDF index name 吗？我再给你个钱 2010-10-20 14:44:45

PDF#22-1797: QM=Star(+); d=Guinier; I=Densitometer
$GB-D-Mannitol
C6 H14 O6
Radiation=CuKa1 Lambda=1.5405 Filter=
Calibration= d-Cutoff=50.0 I/Ic(RIR)=
Ref= Technisch Physische Dienst, Delft, Netherlands.
ICDD Grant-in-Aid
Orthorhombic - Powder Diffraction,  P212121 (19) Z=4 mp=
Cell=8.674x16.897x5.549 Pearson=oP104 (?)
Density(c)=1.487 Density(m)=1.490 Mwt=182.17 Vol=813.29 F(30)=52.5(.0130,44)
Ref= Ibid.

Strong Line: 4.72/X 3.80/9 5.27/9 6.05/7 4.20/7 2.61/7 2.49/6 4.34/5 4.09/4 2.64/4
NOTE:  Sample prepared by Mme.
Walter-Levy, Compt.
rend.
Acad.
Sci.
Paris.
Space group from Marwick, Proc.
Roy.
Society, 131A, p.
621 (1931).
d(A)    I(f) I(v) h k l n^2 2-Theta Theta 1/(2d) 2pi/d
8.4500 18.0 9.0 0 2 0      10.460 5.230 0.0592 0.7436
7.7200 6.0 3.0 1 1 0      11.453 5.726 0.0648 0.8139
6.0500 65.0 43.0 1 2 0      14.629 7.315 0.0826 1.0385
5.2700 85.0 65.0 0 1 1      16.809 8.405 0.0949 1.1923
4.7200 100.0 85.0 1 3 0      18.785 9.392 0.1059 1.3312
4.6700 10.0 9.0 1 0 1      18.988 9.494 0.1071 1.3454
4.6400 18.0 16.0 0 2 1      19.112 9.556 0.1078 1.3541
4.5100 10.0 9.0 1 1 1      19.668 9.834 0.1109 1.3932
4.3400 50.0 46.0 2 0 0      20.446 10.223 0.1152 1.4477
4.2000 65.0 62.0 2 1 0      21.136 10.568 0.1190 1.4960
4.0900 35.0 34.0 1 2 1      21.711 10.855 0.1222 1.5362
3.8000 90.0 95.0 1 4 0      23.390 11.695 0.1316 1.6535
3.6000 20.0 22.0 1 3 1      24.710 12.355 0.1389 1.7453
3.4300 10.0 12.0 2 3 0      25.955 12.978 0.1458 1.8318
3.4200 12.0 14.0 2 0 1      26.033 13.016 0.1462 1.8372
3.3500 10.0 12.0 2 1 1      26.586 13.293 0.1493 1.8756
3.1700 12.0 15.0 2 2 1      28.126 14.063 0.1577 1.9821
3.1500 10.0 13.0 1 5 0      28.309 14.154 0.1587 1.9947
3.0300 30.0 40.0 2 4 0      29.454 14.727 0.1650 2.0737
2.9180 4.0 6.0 2 3 1      30.612 15.306 0.1714 2.1533
2.8500 8.0 11.0 3 1 0      31.361 15.681 0.1754 2.2046
2.8150 8.0 11.0 0 6 0      31.761 15.881 0.1776 2.2320
2.7740 4.0 6.0 0 0 2      32.243 16.122 0.1802 2.2650
2.7350 14.0 21.0 3 2 0      32.716 16.358 0.1828 2.2973
2.6780 8.0 12.0 1 6 0      33.433 16.716 0.1867 2.3462
2.6650 18.0 27.0 2 5 0      33.600 16.800 0.1876 2.3577
2.6420 35.0 53.0 1 0 2      33.902 16.951 0.1893 2.3782
2.6110 65.0 100.0 1 1 2      34.317 17.158 0.1915 2.4064
2.5640 10.0 16.0 3 0 1      34.966 17.483 0.1950 2.4505
2.4900 60.0 97.0 0 3 2      36.040 18.020 0.2008 2.5234
2.4530 2.0 3.0 3 2 1      36.603 18.301 0.2038 2.5614
2.3370 8.0 14.0 2 0 2      38.489 19.245 0.2139 2.6886
2.3180 30.0 52.0 0 4 2      38.817 19.409 0.2157 2.7106
2.2530 6.0 11.0 2 2 2      39.984 19.992 0.2219 2.7888
2.2400 6.0 11.0 1 4 2      40.226 20.113 0.2232 2.8050
2.1590 12.0 22.0 2 3 2      41.805 20.902 0.2316 2.9102
2.1440 4.0 7.0 0 5 2      42.111 21.056 0.2332 2.9306
2.1100 2.0 4.0 2 7 0      42.823 21.411 0.2370 2.9778
2.1000 2.0 4.0 4 2 0      43.037 21.518 0.2381 2.9920
2.0810 10.0 19.0 1 5 2      43.450 21.725 0.2403 3.0193
2.0520 16.0 31.0 1 8 0      44.096 22.048 0.2437 3.0620
2.0200 2.0 4.0 4 0 1      44.832 22.416 0.2475 3.1105
2.0030 2.0 4.0 3 0 2      45.233 22.617 0.2496 3.1369
1.9870 12.0 24.0 3 1 2      45.618 22.809 0.2516 3.1621
1.9220 12.0 25.0 2 5 2      47.253 23.626 0.2601 3.2691
1.8970 4.0 8.0 3 6 1      47.914 23.957 0.2636 3.3122
1.8850 6.0 13.0 3 3 2      48.238 24.119 0.2653 3.3333
1.8210 2.0 4.0 0 7 2      50.048 25.024 0.2746 3.4504
1.8070 8.0 18.0 0 2 3      50.463 25.231 0.2767 3.4771
1.7990 2.0 4.0 1 1 3      50.703 25.352 0.2779 3.4926
1.7820 4.0 9.0 1 7 2      51.222 25.611 0.2806 3.5259
1.7690 2.0 5.0 1 2 3      51.626 25.813 0.2826 3.5518
1.7570 4.0 9.0 0 3 3      52.004 26.002 0.2846 3.5761
1.7240 2.0 5.0 2 9 0      53.077 26.538 0.2900 3.6445
1.7080 2.0 5.0 4 0 2      53.614 26.807 0.2927 3.6787
1.7000 6.0 14.0 4 1 2      53.886 26.943 0.2941 3.6960
1.6790 6.0 14.0 2 7 2      54.616 27.308 0.2978 3.7422
1.6680 4.0 10.0 2 2 3      55.006 27.503 0.2998 3.7669
1.6480 2.0 5.0 5 1 1      55.732 27.866 0.3034 3.8126
1.6300 4.0 10.0 3 8 1      56.402 28.201 0.3067 3.8547

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2楼2010-10-20 12:35:21

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daxu

铁杆木虫 (正式写手)

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lilidong(金币+2):非常感谢，你帮我看看22-1797的信息好不？ 2010-10-20 14:39:43

Name and formula

Reference code: 00-022-1793

PDF index name: a-D-Mannitol

Empirical formula: C6H14O6
Chemical formula: C6H14O6

Crystallographic parameters

Crystal system: Orthorhombic
Space group: P212121
Space group number: 19

a (?):    8.9390
b (?):    18.7780
c (?):    4.8960
Alpha (°):    90.0000
Beta (°):    90.0000
Gamma (°):    90.0000

Calculated density (g/cm^3):    1.47
Measured density (g/cm^3):    1.47
Volume of cell (10^6 pm^3): 821.83
Z:    4.00

RIR: -

Subfiles and Quality

Subfiles: Organic
Common Phase
Educational pattern
Forensic
Pharmaceutical
Quality: Star (S)

Comments

Sample source: Sample prepared by Mme. L. Walter-Levy, Compt. rend. Acad. Sci. Paris, Ser. C, 267 1779 (1968).

References

Primary reference: Technisch Physische Dienst, Delft, The Netherlands., ICDD Grant-in-Aid

Peak list

No. h k l    d [A]    2Theta[deg] I [%]
  1 0 2 0    9.39000    9.411    10.0
  2 1 1 0    8.07000 10.955    6.0
  3 1 2 0    6.47000 13.675    20.0
  4 1 3 0    5.13000 17.272    45.0
  5 0 1 1    4.74000 18.705    100.0
  6 2 0 0    4.47000 19.846    20.0
  7 2 1 0    4.35000 20.400    30.0
  8 1 0 1    4.29000 20.688    6.0
  9 1 1 1    4.19000 21.187    25.0
10 1 4 0    4.16000 21.342    25.0
11 1 3 1    3.54000 25.136    30.0
12 1 5 0    3.46000 25.727    2.0
13 0 4 1    3.39000 26.268    2.0
14 2 0 1    3.30000 26.998    18.0
15 2 1 1    3.25000 27.421    8.0
16 1 4 1    3.17000 28.127    30.0
17 0 6 0    3.13000 28.494    2.0
18 2 2 1    3.11000 28.681    4.0
19 1 6 0    2.95500 30.220    2.0
20 3 1 0    2.94400 30.336    2.0
21 2 3 1    2.92100 30.581    4.0
22 2 5 0    2.87700 31.060    2.0
23 3 2 0    2.83900 31.487    2.0
24 1 5 1    2.82700 31.624    4.0
25 2 4 1    2.70200 33.128    18.0
26 0 6 1    2.63900 33.942    18.0
27 2 6 0    2.56400 34.967    2.0
28 3 1 1    2.52500 35.525    6.0
29 2 5 1    2.48000 36.191    10.0
30 0 0 2    2.44900 36.666    35.0
31 0 7 1    2.35300 38.218    2.0
32 1 1 2    2.34200 38.405    6.0
33 1 7 1    2.27600 39.564    10.0
34 3 4 1    2.24000 40.227    2.0
35 1 3 2    2.21000 40.798    14.0
36 4 2 0    2.17500 41.484    2.0
37 3 6 0    2.15900 41.806    2.0
38 2 0 2    2.14500 42.092    2.0
39 2 1 2    2.13700 42.257    4.0
40 1 4 2    2.10900 42.845    4.0
41 2 2 2    2.09200 43.211    2.0
42 2 7 1    2.08100 43.451    4.0
43 1 8 1    2.06000 43.917    25.0
44 1 9 0    2.03200 44.554    2.0
45 4 1 1    2.02000 44.833    2.0
46 4 2 1    1.98600 45.643    2.0
47 2 4 2    1.95200 46.485    2.0
48 4 3 1    1.93300 46.969    2.0
49 0 6 2    1.92800 47.098    2.0
50 4 5 0    1.92000 47.306    2.0
51 2 8 1    1.91100 47.543    2.0
52 3 1 2    1.88300 48.294    4.0
53 4 4 1    1.86500 48.791    2.0
54 3 2 2    1.85400 49.099    4.0
55 0 7 2    1.80900 50.405    2.0
56 5 1 0    1.78000 51.285    2.0
57 2 6 2    1.77100 51.564    2.0
58 3 4 2    1.75500 52.070    2.0
59 1 11 0    1.67700 54.688    2.0
60 1 8 2    1.66500 55.116    2.0
61 5 2 1    1.65200 55.587    2.0
62 4 1 2    1.64300 55.918    2.0
63 2 10 1    1.63200 56.328    2.0
64 4 2 2    1.62500 56.593    2.0
65 2 11 0    1.59500 57.756    2.0
66 0 12 0    1.56500 58.971    2.0
67 1 3 3    1.55500 59.388    2.0

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3楼2010-10-20 13:12:55

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zbdfwq5777

木虫之王 (文学泰斗)

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47-2052

Card Information
Names: Mannitol
Formula: C6 H14 O6
PDF Number: 47-2052
Quality: questionable
Subfiles: organic PHR

Cell and Symmetry Information
System: unknown

Instrument Information
Radiation:          Wavelength:
Instrument(d): unknown
Instrument(I): unknown I type: unknown

Literature References
General: DuRoss, J., 5,023,092. U.S. Patent          (1991)

Peak Data

PeakList
   h    k    l    d    I
   -    -    - 8.5100    22
   -    -    - 7.7700    3
   -    -    - 6.0900    43
   -    -    - 5.3200    11
   -    -    - 4.7500    90
   -    -    - 4.5400    2
   -    -    - 4.3600    18
   -    -    - 4.2300    39
   -    -    - 4.1200    8
   -    -    - 3.8100    100
   -    -    - 3.6200    7
   -    -    - 3.4500    10
   -    -    - 3.3700    4
   -    -    - 3.0400    30
   -    -    - 2.9370    1
   -    -    - 2.8580    5
   -    -    - 2.8240    10
   -    -    - 2.7470    5
   -    -    - 2.6770    24
   -    -    - 2.6180    5
   -    -    - 2.5760    3
   -    -    - 2.5000    8
   -    -    - 2.3320    22
   -    -    - 2.2540    3
   -    -    - 2.1670    4
   -    -    - 2.1140    3
   -    -    - 2.0570    20
   -    -    - 2.0030    5
   -    -    - 1.9310    5
   -    -    - 1.9020    4

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5楼2010-10-20 17:00:08

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