Information card for entry 1520590

Structure parameters

• Formula: C48 H74 Th
• Calculated formula: C48 H74 Th
• SMILES: [c]12([cH]3[c]45[cH]6[c]1(C(C)(C)C)[Th]17892356(CC4(C)C)([c]2([c]1([cH]7[c]8([cH]92)C(C)(C)C)C(C)(C)C)C(C)(C)C)/C(=C/C1CCCCC1)c1ccccc1)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: 10.699 ± 0.003 Å
• b: 26.148 ± 0.006 Å
• c: 17.831 ± 0.004 Å
• α: 90°
• β: 98.273 ± 0.005°
• γ: 90°
• Cell volume: 4936 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No