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Information card for entry 2244020
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| Coordinates | 2244020.cif |
|---|---|
| Structure factors | 2244020.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Amino-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione |
|---|---|
| Formula | C7 H7 N3 S |
| Calculated formula | C7 H7 N3 S |
| SMILES | S=C1Nc2cc(N)ccc2N1 |
| Title of publication | 5-Amino-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione: molecular, crystal structure and Hirshfeld surface analysis |
| Authors of publication | Rakhmonova, Dilnoza; Gapurova, Lobar; Razzoqova, Surayyo; Kadirova, Shakhnoza; Torambetov, Batirbay; Kadirova, Zukhra; Shishkina, Svitlana |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| Pages of publication | 231 - 234 |
| a | 16.1179 ± 0.0014 Å |
| b | 11.8796 ± 0.0011 Å |
| c | 16.5649 ± 0.0015 Å |
| α | 90° |
| β | 91.974 ± 0.008° |
| γ | 90° |
| Cell volume | 3169.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0593 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for significantly intense reflections | 0.1305 |
| Weighted residual factors for all reflections included in the refinement | 0.1375 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272342 (current) | 2022-01-29 | cif/ hkl/ Adding structures of 2244020 via cif-deposit CGI script. |
2244020.cif 2244020.hkl |
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Users of the data should acknowledge the original authors of the
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