Information card for entry 1516590

Structure parameters

• Formula: C54 H87 N3 Th
• Calculated formula: C54 H87 N3 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)N(c1ccc(C)cc1)C(=NC1CCCCC1)N9C1CCCCC1)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: 10.436 ± 0.002 Å
• b: 15.509 ± 0.003 Å
• c: 20.314 ± 0.004 Å
• α: 92.787 ± 0.003°
• β: 92.25 ± 0.003°
• γ: 109.072 ± 0.003°
• Cell volume: 3098.4 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.2236
• Weighted residual factors for all reflections included in the refinement: 0.2304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No