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Information card for entry 7701478
Preview
| Coordinates | 7701478.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H4 Br P S2 |
|---|---|
| Calculated formula | C6 H4 Br P S2 |
| Title of publication | Structure-property-reactivity studies on dithiaphospholes |
| Authors of publication | Ould, Darren; Tran, Thao Thi-Phuong; Rawson, Jeremy Michael; Melen, Rebecca |
| Journal of publication | Dalton Transactions |
| Year of publication | 2019 |
| a | 8.9636 ± 0.0005 Å |
| b | 9.1854 ± 0.0007 Å |
| c | 11.384 ± 0.001 Å |
| α | 69.213 ± 0.007° |
| β | 73.956 ± 0.006° |
| γ | 78.555 ± 0.005° |
| Cell volume | 836.88 ± 0.12 Å3 |
| Cell temperature | 423 ± 2 K |
| Ambient diffraction temperature | 423 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0527 |
| Weighted residual factors for all reflections included in the refinement | 0.0595 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301878 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure. |
7701478.cif |
| 223275 | 2019-11-05 | cif/ Adding structures of 7701475, 7701476, 7701477, 7701478, 7701479, 7701480, 7701481, 7701482, 7701483 via cif-deposit CGI script. |
7701478.cif |
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Users of the data should acknowledge the original authors of the
structural data.