Information card for entry 1520592

Structure parameters

• Formula: C53 H73 N Th
• Calculated formula: C53 H73 N Th
• SMILES: [c]12([cH]3[c]4([cH]5[c]1(C(C)(C)C)[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)c1cccc[n]91)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: 11.109 ± 0.002 Å
• b: 21.888 ± 0.005 Å
• c: 21.958 ± 0.005 Å
• α: 97.052 ± 0.004°
• β: 90.196 ± 0.004°
• γ: 90.925 ± 0.004°
• Cell volume: 5298 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1105
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2043
• Weighted residual factors for all reflections included in the refinement: 0.2183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No