Information card for entry 2022724

Structure parameters

• 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 ų
• 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