Information card for entry 4087641

Structure parameters

• Formula: C46 H70 N2 Th
• Calculated formula: C46 H70 N2 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)(c1cccc[n]91)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: 12.422 ± 0.005 Å
• b: 16.469 ± 0.007 Å
• c: 21.131 ± 0.009 Å
• α: 90°
• β: 102.299 ± 0.007°
• γ: 90°
• Cell volume: 4224 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No