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Information card for entry 2022724
Preview
| Coordinates | 2022724.cif |
|---|---|
| Structure factors | 2022724.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,2-(Ethene-1,2-diyl)bis(diphenylphoshpine sulfide/selenide) |
|---|---|
| Formula | C26 H22 P2 S1.13 Se0.87 |
| Calculated formula | C26 H22 P2 S1.127 Se0.873 |
| Title of publication | A mixed phosphine sulfide/selenide structure as an instructional example for how to evaluate the quality of a model. |
| Authors of publication | Parkin, Sean; Cunningham, Jeremy; Rawls, Brian; Bender, John E.; Staples, Richard J.; Biros, Shannon M. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 4 |
| Pages of publication | 246 - 253 |
| a | 12.2833 ± 0.0002 Å |
| b | 13.1643 ± 0.0002 Å |
| c | 14.2478 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2303.88 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0211 |
| Residual factor for significantly intense reflections | 0.0209 |
| Weighted residual factors for significantly intense reflections | 0.0533 |
| Weighted residual factors for all reflections included in the refinement | 0.0534 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283585 (current) | 2023-05-06 | cif/ Updating files of 2022724 Original log message: Adding full bibliography for 2022724.cif. |
2022724.cif 2022724.hkl |
| 282406 | 2023-04-05 | cif/ hkl/ Adding structures of 2022724 via cif-deposit CGI script. |
2022724.cif 2022724.hkl |
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Users of the data should acknowledge the original authors of the
structural data.