Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241935
Preview
| Coordinates | 2241935.cif |
|---|---|
| Structure factors | 2241935.hkl |
| Original IUCr paper | HTML |
| Common name | 4-Bromo-3,5-dimethylbenzonitrile |
|---|---|
| Formula | C9 H8 Br N |
| Calculated formula | C9 H8 Br N |
| SMILES | c1(c(cc(C#N)cc1C)C)Br |
| Title of publication | Crystal structures of <i>p</i>-substituted derivatives of 2,6-dimethylbromobenzene with {σcriptstyle{1øver2}} {łeq} <i>Z</i>' {łeq} 4 |
| Authors of publication | Navarrete Guitérrez, Angélica; Aguirre Hernández, Gerardo; Bernès, Sylvain |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 1762 - 1767 |
| a | 4.0382 ± 0.0001 Å |
| b | 8.9362 ± 0.0004 Å |
| c | 12.1015 ± 0.0004 Å |
| α | 90° |
| β | 93.763 ± 0.003° |
| γ | 90° |
| Cell volume | 435.76 ± 0.03 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0486 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1413 |
| Weighted residual factors for all reflections included in the refinement | 0.1471 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188333 (current) | 2016-11-09 | cif/ hkl/ Adding structures of 2241935, 2241936, 2241937, 2241938 via cif-deposit CGI script. |
2241935.cif 2241935.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.