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Information card for entry 8107705
Preview
| Coordinates | 8107705.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H10 Br N S |
|---|---|
| Calculated formula | C14 H10 Br N S |
| SMILES | Brc1ccc(Sc2c3ccccc3[nH]c2)cc1 |
| Title of publication | Crystal structure of 3-((4-bromophenyl)thio)-1H-indole, C14H10BrNS |
| Authors of publication | Wang, Ning; Guo, Ya-Fei; Ma, Jun-Ying; Liu, Ming-Ming; Qu, Yu-Long |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2023 |
| Journal volume | 238 |
| Journal issue | 6 |
| Pages of publication | 1211 - 1213 |
| a | 5.6392 ± 0.0002 Å |
| b | 7.793 ± 0.0003 Å |
| c | 28.2476 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1241.38 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1017 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287968 (current) | 2023-12-04 | cif/ Adding structures of 8107705 via cif-deposit CGI script. |
8107705.cif |
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Users of the data should acknowledge the original authors of the
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