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Information card for entry 3500018
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| Coordinates | 3500018.cif |
|---|---|
| Structure factors | 3500018.hkl |
| External links | PubChem |
| Formula | C7 H4 Br N |
|---|---|
| Calculated formula | C7 H4 Br N |
| SMILES | Brc1cc(ccc1)C#N |
| Title of publication | 3-bromobenzonitrile |
| Authors of publication | Thierry Maris |
| Journal of publication | Personal communication to COD |
| Year of publication | 2014 |
| a | 7.5336 ± 0.0003 Å |
| b | 3.9605 ± 0.0002 Å |
| c | 22.3029 ± 0.0008 Å |
| α | 90° |
| β | 93.1813 ± 0.0014° |
| γ | 90° |
| Cell volume | 664.42 ± 0.05 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0306 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0831 |
| Weighted residual factors for all reflections included in the refinement | 0.0839 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301810 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure. |
3500018.cif 3500018.hkl |
| 181860 | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 7. |
3500018.cif 3500018.hkl |
| 180707 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 3. |
3500018.cif 3500018.hkl |
| 176722 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 3. |
3500018.cif 3500018.hkl |
| 125333 | 2014-10-14 | cif/ hkl/ Adding structures of 3500018 via cif-deposit CGI script. |
3500018.cif 3500018.hkl |
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.
Users of the data should acknowledge the original authors of the
structural data.