Information card for entry 4106631

Structure parameters

• Formula: C47 H68 O2 Th
• Calculated formula: C47 H68 O2 Th
• SMILES: [c]12([cH]3[c]([cH]4[c]51C(C)(C)C)(C(C)(C)C)[Th]167892345([c]2([cH]7[c]8([c]9([cH]12)C(C)(C)C)C(C)(C)C)C(C)(C)C)OC(O6)(c1ccccc1)c1ccccc1)C(C)(C)C
• 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: 17.0548 ± 0.0014 Å
• b: 17.0548 ± 0.0014 Å
• c: 12.2849 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3094.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0529
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No