Information card for entry 2011786

Structure parameters

• Chemical name: bis(tetraphenylphosphonium) dioxobis(pyridine-2,6-dicarbothioate-O,N,O')uranium(VI)
• Formula: C62 H46 N2 O6 P2 S4 U
• Calculated formula: C62 H46 N2 O6 P2 S4 U
• SMILES: C1(=S)O[U]2(=O)(OC(=S)c3cccc1n3)(OC(=S)c1cccc(C(=S)O2)n1)=O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Actinide interactions with microbial chelators: the dioxobis[pyridine-2,6-bis(monothiocarboxylato)]uranium(VI) ion
• Authors of publication: Neu, Mary P.; Johnson, Mitchell T.; Matonic, John H.; Scott, Brian L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 240 - 242
• a: 9.2351 ± 0.0007 Å
• b: 11.607 ± 0.001 Å
• c: 13.807 ± 0.001 Å
• α: 77.891 ± 0.001°
• β: 81.46 ± 0.01°
• γ: 69.14 ± 0.01°
• Cell volume: 1347.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No