Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 3500034
Preview
| 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 |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.