Information card for entry 4106635

Structure parameters

• Formula: C45 H68 N S2 Th
• Calculated formula: C45 H68 N S2 Th
• Title of publication: Thorium Oxo and Sulfido Metallocenes: Synthesis, Structure, Reactivity, and Computational Studies
• Authors of publication: Wenshan Ren; Guofu Zi; De-Cai Fang; Marc D. Walter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 13183 - 13196
• a: 10.281 ± 0.005 Å
• b: 10.986 ± 0.005 Å
• c: 21.757 ± 0.013 Å
• α: 102.819 ± 0.012°
• β: 91.689 ± 0.013°
• γ: 115.728 ± 0.008°
• Cell volume: 2136.4 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No