Information card for entry 4345996

Structure parameters

• Formula: C56 H52 N4 S8 U2
• Calculated formula: C56 H52 N4 S8 U2
• SMILES: [N]([U]123([N]#CC)([S](c4ccccc4)[U]([S]1c1ccccc1)([N]#CC)([N]#CC)([S]2c1ccccc1)([S]3c1ccccc1)(Sc1ccccc1)Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1)#CC
• Title of publication: U(IV) Chalcogenolates Synthesized via Oxidation of Uranium Metal by Dichalcogenides
• Authors of publication: Andrew J. Gaunt; Brian L. Scott; Mary P. Neu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Pages of publication: 7401 - 7407
• a: 20.0352 ± 0.0019 Å
• b: 20.0352 ± 0.0019 Å
• c: 13.988 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5614.9 ± 1.4 ų
• Cell temperature: 203 ± 1 K
• Ambient diffraction temperature: 141 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No