Information card for entry 4320779

Structure parameters

• Formula: C64 H76 B3 N8 O3 S4 U
• Calculated formula: C64 H76 B3 N8 O3 S4 U
• SMILES: [U]12([S]=c3n(ccn3C)[BH](n3c(=[S]1)n(cc3)C)c1ccccc1)([S]=c1n(ccn1C)[BH](n1c(=[S]2)n(cc1)C)c1ccccc1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Unique Uranium(III) Cations Anchored by Polydentate Sulfur-Based Ligands: Synthesis and Structure of [U{H(R)B(timMe)2}2(THF)3][BPh4] (R = H, Ph)
• Authors of publication: Leonor Maria; Ângela Domingos; Isabel Santos
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6863 - 6864
• a: 15.792 ± 0.002 Å
• b: 18.071 ± 0.003 Å
• c: 22.989 ± 0.004 Å
• α: 90°
• β: 100.09 ± 0.01°
• γ: 90°
• Cell volume: 6459.1 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1847
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections: 0.1938
• Weighted residual factors for significantly intense reflections: 0.105
• Goodness-of-fit parameter for all reflections: 1.07
• Goodness-of-fit parameter for significantly intense reflections: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No