Information card for entry 4106632

Structure parameters

• Formula: C41 H68 N2 O Th
• Calculated formula: C41 H68 N2 O Th
• SMILES: [c]12([cH]3[c]4([cH]5[c]1(C(C)(C)C)[Th]16782345([c]2([cH]8[c]7([cH]6[c]12C(C)(C)C)C(C)(C)C)C(C)(C)C)([n]1ccc(cc1)N(C)C)=O)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: 10.8222 ± 0.0014 Å
• b: 12.0686 ± 0.0014 Å
• c: 16.1307 ± 0.0019 Å
• α: 96.32 ± 0.002°
• β: 102.403 ± 0.002°
• γ: 101.971 ± 0.002°
• Cell volume: 1986.4 ± 0.4 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: 0.0525
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No