Information card for entry 1565720

Structure parameters

• Formula: C32 H28 F12 O4 P2 S4 U
• Calculated formula: C32 H28 F12 O4 P2 S4 U
• 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: 16.5607 ± 0.0006 Å
• b: 8.1303 ± 0.0003 Å
• c: 59.7044 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8038.8 ± 0.5 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes