Information card for entry 1520591

Structure parameters

• Formula: C49 H72 Th
• Calculated formula: C49 H72 Th
• SMILES: [c]12([cH]3[c]4([cH]5[c]1(C(C)(C)C)[Th]16789%10%112345([c]2([c]1([cH]6[c]7([cH]82)C(C)(C)C9)C(C)(C)C)C(C)(C)C)C[CH]%10=[CH]%11c1ccccc1)C(C)(C)C)C(C)(C)C.c1ccccc1
• 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: 10.468 ± 0.003 Å
• b: 11.297 ± 0.003 Å
• c: 18.569 ± 0.005 Å
• α: 80.098 ± 0.005°
• β: 82.085 ± 0.004°
• γ: 78.986 ± 0.005°
• Cell volume: 2110.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No