Information card for entry 1520594

Structure parameters

• Formula: C52 H77 N O Th
• Calculated formula: C52 H77 N O Th
• SMILES: [c]12([c]3([cH]4[c]5([cH]1[Th]16782345([c]2([c]1([cH]6[c]7([cH]82)C(C)(C)C)C(C)(C)C)C(C)(C)C)(/C(=C/c1ccccc1)c1ccccc1)OC(=C)N(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: C‒H bond activation induced by thorium metallacyclopropene complexes: a combined experimental and computational study
• Authors of publication: Fang, Bo; Zhang, Lei; Hou, Guohua; Zi, Guofu; Fang, De-Cai; Walter, Marc D.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 4897
• a: 10.9616 ± 0.0016 Å
• b: 11.0914 ± 0.0017 Å
• c: 20.157 ± 0.003 Å
• α: 77.206 ± 0.003°
• β: 84.115 ± 0.002°
• γ: 75.93 ± 0.002°
• Cell volume: 2315.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No