Information card for entry 4087645

Structure parameters

• Formula: C49 H80 B N Th
• Calculated formula: C49 H80 B N Th
• SMILES: [ThH]12345678(N(c9ccc(cc9)C)B9C%10CCCC9CCC%10)([c]9([c]1([cH]2[c]3([cH]49)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]5([cH]6[c]7([cH]81)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Small Molecule Activation Mediated by a Thorium Terminal Imido Metallocene
• Authors of publication: Zhou, Enwei; Ren, Wenshan; Hou, Guohua; Zi, Guofu; Fang, De-Cai; Walter, Marc D.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 14
• Pages of publication: 3637
• a: 11.5342 ± 0.001 Å
• b: 19.9503 ± 0.0017 Å
• c: 20.4889 ± 0.0016 Å
• α: 90°
• β: 107.25 ± 0.004°
• γ: 90°
• Cell volume: 4502.6 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0331
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No