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Information card for entry 8107339
Preview
| Coordinates | 8107339.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H12 Br Cl N2 O |
|---|---|
| Calculated formula | C14 H12 Br Cl N2 O |
| SMILES | Brc1ccc(cc1)NC(=O)NCc1c(cccc1)Cl |
| Title of publication | The crystal structure of 1-(4-bromophenyl)-3-(2-chlorobenzyl)urea, C14H12BrClN2O |
| Authors of publication | Zhu, Zhihong; Zhang, Lilei |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2023 |
| Journal volume | 238 |
| Journal issue | 1 |
| Pages of publication | 13 - 14 |
| a | 13.4072 ± 0.0006 Å |
| b | 8.6103 ± 0.0005 Å |
| c | 12.3824 ± 0.0006 Å |
| α | 90° |
| β | 100.475 ± 0.004° |
| γ | 90° |
| Cell volume | 1405.6 ± 0.12 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 6 |
| 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 | 0.1042 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.0978 |
| Weighted residual factors for all reflections included in the refinement | 0.1215 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284442 (current) | 2023-06-12 | cif/ Adding structures of 8107339 via cif-deposit CGI script. |
8107339.cif |
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