Information card for entry 4320780

Structure parameters

• Formula: C56 H76 B3 N8 O4 S4 U
• Calculated formula: C56 H68 B3 N8 O4 S4 U
• SMILES: [U]12([S]=c3n(ccn3C)[BH2]n3c(=[S]1)n(cc3)C)([S]=c1n(ccn1C)[BH2]n1c(=[S]2)n(cc1)C)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
• 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: 12.818 ± 0.004 Å
• b: 16.29 ± 0.003 Å
• c: 18.355 ± 0.01 Å
• α: 113.09 ± 0.03°
• β: 106.39 ± 0.03°
• γ: 97.91 ± 0.02°
• Cell volume: 3246 ± 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: 0.188
• Residual factor for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections: 0.369
• Weighted residual factors for significantly intense reflections: 0.2489
• Goodness-of-fit parameter for all reflections: 1.101
• Goodness-of-fit parameter for significantly intense reflections: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No