Information card for entry 1565717

Structure parameters

• Formula: C36 H30 P2 S2
• Calculated formula: C36 H30 P2 S2
• SMILES: P(=S)([S-])(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Covalency between the uranyl ion and dithiophosphinate by sulfur <i>K</i>-edge X-ray absorption spectroscopy and density functional theory
• Authors of publication: Zhang, Yusheng; Duan, Wuhua; Wang, Qiang; Zheng, Lei; Wang, Jianchen; Chen, Jing; Sun, Taoxiang
• Journal of publication: Journal of Synchrotron Radiation
• Year of publication: 2022
• Journal volume: 29
• Journal issue: 1
• Pages of publication: 11 - 20
• a: 14.5406 ± 0.0012 Å
• b: 13.2405 ± 0.0007 Å
• c: 17.1497 ± 0.0012 Å
• α: 90°
• β: 108.962 ± 0.008°
• γ: 90°
• Cell volume: 3122.6 ± 0.4 ų
• Cell temperature: 172.99 ± 0.1 K
• Ambient diffraction temperature: 172.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1177
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes