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Information card for entry 3500041
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| Coordinates | 3500041.cif |
|---|---|
| Structure factors | 3500041.hkl |
| External links | PubChem |
| Common name | 1-Bromomethyl-3-nitrobenzene |
|---|---|
| Chemical name | Benzene, 1-(bromomethyl)-3-?nitro- |
| Formula | C7 H6 Br N O2 |
| Calculated formula | C7 H6 Br N O2 |
| SMILES | BrCc1cc(N(=O)=O)ccc1 |
| Title of publication | 2-Naphthylsulfonyl chloride |
| Authors of publication | Thierry Maris |
| Journal of publication | Personal communication to COD |
| Year of publication | 2016 |
| a | 12.1448 ± 0.0015 Å |
| b | 4.4764 ± 0.0006 Å |
| c | 15.0812 ± 0.0019 Å |
| α | 90° |
| β | 112.566 ± 0.005° |
| γ | 90° |
| Cell volume | 757.12 ± 0.17 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0422 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.1015 |
| Weighted residual factors for all reflections included in the refinement | 0.105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
| 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 |
|---|---|---|---|
| 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. |
3500041.cif 3500041.hkl |
| 186684 | 2016-09-21 | cif/ hkl/ Adding structures of 3500041 via cif-deposit CGI script. |
3500041.cif 3500041.hkl |
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Users of the data should acknowledge the original authors of the
structural data.