Information card for entry 4077334

Structure parameters

• Formula: C46 H84 Na O8 S2 U
• Calculated formula: C44 H80 Na O7.5 S2 U
• SMILES: [U]12345678(SC(C)C)(SC(C)C)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C.[Na]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1
• Title of publication: C−H and C−S Bond Cleavage in Uranium(III) Thiolato Complexes
• Authors of publication: Arliguie, Thérèse; Lescop, Christophe; Ventelon, Lionel; Leverd, Pascal C.; Thuéry, Pierre; Nierlich, Martine; Ephritikhine, Michel
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 17
• Pages of publication: 3698
• a: 17.052 ± 0.003 Å
• b: 13.883 ± 0.003 Å
• c: 22.56 ± 0.005 Å
• α: 90°
• β: 102.14 ± 0.03°
• γ: 90°
• Cell volume: 5221.3 ± 1.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0608
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections: 0.1171
• Weighted residual factors for significantly intense reflections: 0.102
• Goodness-of-fit parameter for all reflections: 1.217
• Goodness-of-fit parameter for significantly intense reflections: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No