Information card for entry 1520593

Structure parameters

• Formula: C53 H73 N O Th
• Calculated formula: C53 H73 N O 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)(/C(=C/c1ccccc1)c1ccccc1)c1n(cccc1)=[O]9)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: 15.278 ± 0.003 Å
• b: 12.306 ± 0.003 Å
• c: 25.718 ± 0.005 Å
• α: 90°
• β: 90.308 ± 0.004°
• γ: 90°
• Cell volume: 4835.2 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No