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Information card for entry 2022973
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| Coordinates | 2022973.cif |
|---|---|
| Structure factors | 2022973.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bromido(tri-<i>tert</i>-butylphosphane sulfide-κ<i>S</i>)gold |
|---|---|
| Formula | C12 H27 Au Br P S |
| Calculated formula | C12 H27 Au Br P S |
| SMILES | [Au](Br)[S]=P(C(C)(C)C)(C(C)(C)C)C(C)(C)C |
| Title of publication | Crystal structures of sixteen phosphane chalcogenide complexes of gold(I) chloride, bromide and iodide. |
| Authors of publication | Upmann, Daniel; Jones, Peter G.; Bockfeld, Dirk; Târcoveanu, Eliza |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 1 |
| Pages of publication | 34 - 49 |
| a | 8.3107 ± 0.0006 Å |
| b | 13.482 ± 0.0005 Å |
| c | 14.7591 ± 0.0009 Å |
| α | 90° |
| β | 90.424 ± 0.006° |
| γ | 90° |
| Cell volume | 1653.64 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0486 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0791 |
| Weighted residual factors for all reflections included in the refinement | 0.0842 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289690 (current) | 2024-02-05 | cif/ Updating files of 2022965, 2022966, 2022967, 2022968, 2022969, 2022970, 2022971, 2022972, 2022973, 2022974, 2022975, 2022976, 2022977, 2022978, 2022979, 2022980 Original log message: Adding full bibliography for 2022965--2022980.cif. |
2022973.cif 2022973.hkl |
| 288434 | 2023-12-20 | cif/ hkl/ Adding structures of 2022965, 2022966, 2022967, 2022968, 2022969, 2022970, 2022971, 2022972, 2022973, 2022974, 2022975, 2022976, 2022977, 2022978, 2022979, 2022980 via cif-deposit CGI script. |
2022973.cif 2022973.hkl |
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Users of the data should acknowledge the original authors of the
structural data.