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Information card for entry 2022724
Preview
Coordinates | 2022724.cif |
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Structure factors | 2022724.hkl |
Original IUCr paper | HTML |
Chemical name | 1,2-(Ethene-1,2-diyl)bis(diphenylphoshpine sulfide/selenide) |
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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
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