Information card for entry 4087644

Structure parameters

• Formula: C53 H76 N2 Th
• Calculated formula: C53 H76 N2 Th
• SMILES: [c]12([cH]3[c]4([c]5([cH]1[Th]16782345([c]2([cH]1[c]6([c]7([cH]82)C(C)(C)C)C(C)(C)C)C(C)(C)C)(N(c1ccccc1)c1ccccc1)Nc1ccc(cc1)C)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: 13.205 ± 0.0019 Å
• b: 18.116 ± 0.003 Å
• c: 19.834 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4744.7 ± 1.3 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: 0.054
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No