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Information card for entry 2240598
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| Coordinates | 2240598.cif |
|---|---|
| Structure factors | 2240598.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(4-Chlorophenyl)benzothioamide |
|---|---|
| Formula | C13 H10 Cl N S |
| Calculated formula | C13 H10 Cl N S |
| SMILES | S=C(Nc1ccc(Cl)cc1)c1ccccc1 |
| Title of publication | Crystal structure of <i>N</i>-(4-chlorophenyl)benzothioamide |
| Authors of publication | Zhao, Ganlin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o353 |
| a | 11.943 ± 0.002 Å |
| b | 12.689 ± 0.003 Å |
| c | 7.9764 ± 0.0016 Å |
| α | 90° |
| β | 109.3 ± 0.03° |
| γ | 90° |
| Cell volume | 1140.8 ± 0.5 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 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 | 0.0342 |
| Residual factor for significantly intense reflections | 0.0283 |
| Weighted residual factors for significantly intense reflections | 0.074 |
| Weighted residual factors for all reflections included in the refinement | 0.0771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240598.cif 2240598.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240598.cif 2240598.hkl |
| 136390 | 2015-05-13 | cif/ hkl/ Adding structures of 2240598 via cif-deposit CGI script. |
2240598.cif 2240598.hkl |
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Users of the data should acknowledge the original authors of the
structural data.