Information card for entry 1516588

Structure parameters

• Formula: C47 H73 N Si Th
• Calculated formula: C47 H73 N Si Th
• SMILES: [c]12([c]3([cH]4[c]5([cH]1[ThH]16782345([c]2([c]1([cH]6[c]7([cH]82)C(C)(C)C)C(C)(C)C)C(C)(C)C)N(c1ccc(cc1)C)[SiH2]c1ccccc1)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Si‒H addition followed by C‒H bond activation induced by a terminal thorium imido metallocene: a combined experimental and computational study
• Authors of publication: Ren, Wenshan; Zhou, Enwei; Fang, Bo; Zi, Guofu; Fang, De-Cai; Walter, Marc D.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 3165
• a: 10.4251 ± 0.0006 Å
• b: 20.765 ± 0.0012 Å
• c: 44.289 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9587.6 ± 1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No