Information card for entry 4106630

Structure parameters

• Formula: C82 H132 O2 Th2
• Calculated formula: C82 H132 O2 Th2
• SMILES: Cc1ccccc1.[c]12([cH]3[c]4([cH]([c]15C(C)(C)C)[Th]167892345([c]2([cH]1[c]8([c]9([cH]62)C(C)(C)C)C(C)(C)C)C(C)(C)C)O[Th]1234568%10([c]%11([cH]1[c]2([cH]3[c]4%11C(C)(C)C)C(C)(C)C)C(C)(C)C)([c]1([cH]5[c]6([cH]8[c]1%10C(C)(C)C)C(C)(C)C)C(C)(C)C)O7)C(C)(C)C)C(C)(C)C.Cc1ccccc1
• 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: 16.8225 ± 0.0014 Å
• b: 18.5882 ± 0.0015 Å
• c: 24.389 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7626.4 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No