Information card for entry 1520589

Structure parameters

• Formula: C45 H70 Th
• Calculated formula: C45 H70 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)C9)C(C)(C)C)C(C)(C)C)/C(c1ccccc1)=C/C(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: 12.658 ± 0.007 Å
• b: 10.48 ± 0.006 Å
• c: 18.889 ± 0.008 Å
• α: 90°
• β: 127 ± 0.03°
• γ: 90°
• Cell volume: 2001 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No