Information card for entry 2011397
Chemical name |
2,4,6-trichlorobenzonitrile |
Formula |
C7 H2 Cl3 N |
Calculated formula |
C7 H2 Cl3 N |
SMILES |
Clc1c(c(Cl)cc(Cl)c1)C#N |
Title of publication |
2,4,6-Trichlorophenylisonitrile and 2,4,6-trichlorobenzonitrile |
Authors of publication |
Pink, Maren; Britton, Doyle; Noland, Wayland E.; Pinnow, Matthew J. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2000 |
Journal volume |
56 |
Journal issue |
10 |
Pages of publication |
1271 - 1273 |
a |
3.8742 ± 0.0003 Å |
b |
15.8897 ± 0.0013 Å |
c |
12.9067 ± 0.0011 Å |
α |
90° |
β |
90.975 ± 0.002° |
γ |
90° |
Cell volume |
794.42 ± 0.11 Å3 |
Cell temperature |
173 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.034 |
Residual factor for significantly intense reflections |
0.026 |
Weighted residual factors for all reflections |
0.068 |
Weighted residual factors for significantly intense reflections |
0.066 |
Goodness-of-fit parameter for all reflections |
1.08 |
Goodness-of-fit parameter for significantly intense reflections |
1.13 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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