Information card for entry 4106636

Structure parameters

• Formula: C48 H70 N2 S Th
• Calculated formula: C48 H70 N2 S Th
• SMILES: [c]12([c]3([cH]4[c]5([cH]1[Th]167892345([c]2([c]1([cH]6[c]7([cH]82)C(C)(C)C)C(C)(C)C)C(C)(C)C)SC(=Nc1ccccc1)N9c1ccc(C)cc1)C(C)(C)C)C(C)(C)C)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: 13.6037 ± 0.0009 Å
• b: 15.3141 ± 0.001 Å
• c: 24.7238 ± 0.0013 Å
• α: 90°
• β: 120.025 ± 0.003°
• γ: 90°
• Cell volume: 4459.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No