Information card for entry 7034546

Structure parameters

• Formula: C48 H50 Th
• Calculated formula: C48 H50 Th
• SMILES: [c]12([c]3([c]4([c]([c]51C)(C)[Th]167892345(C(=C(c2ccccc2)C(=C6c2ccccc2)c2ccccc2)c2ccccc2)[c]2([c]8([c]9([c]7([c]12C)C)C)C)C)C)C)C
• Title of publication: A thorium metallacyclopentadiene complex: a combined experimental and computational study.
• Authors of publication: Fang, Bo; Hou, Guohua; Zi, Guofu; Fang, De-Cai; Walter, Marc D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 17
• Pages of publication: 7927 - 7934
• a: 13.662 ± 0.0009 Å
• b: 16.9318 ± 0.0012 Å
• c: 17.2449 ± 0.0012 Å
• α: 90°
• β: 103.456 ± 0.001°
• γ: 90°
• Cell volume: 3879.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0199
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No