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Information card for entry 3500034
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Coordinates | 3500034.cif |
---|---|
Structure factors | 3500034.hkl |
Common name | Benzoic acid, 4-cyano-, methyl ester |
---|---|
Chemical name | Methyl p-cyanobenzoate |
Formula | C9 H7 N O2 |
Calculated formula | C9 H7 N O2 |
SMILES | O(C(=O)c1ccc(C#N)cc1)C |
Authors of publication | Thierry Maris |
Journal of publication | Personal communication to COD |
Year of publication | 2016 |
a | 7.1996 ± 0.0003 Å |
b | 17.0679 ± 0.0007 Å |
c | 7.1221 ± 0.0003 Å |
α | 90° |
β | 115.205 ± 0.001° |
γ | 90° |
Cell volume | 791.85 ± 0.06 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 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 | 0.039 |
Residual factor for significantly intense reflections | 0.0382 |
Weighted residual factors for significantly intense reflections | 0.1034 |
Weighted residual factors for all reflections included in the refinement | 0.1047 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.34139 Å |
Diffraction radiation type | GaKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181860 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 7. |
3500034.cif 3500034.hkl |
177185 | 2016-03-03 | cif/ hkl/ Adding structures of 3500034 via cif-deposit CGI script. |
3500034.cif 3500034.hkl |
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Users of the data should acknowledge the original authors of the
structural data.