Information card for entry 4125469

Structure parameters

• Formula: C30 H45 Th
• Calculated formula: C30 H45 Th
• SMILES: [c]12(C)[c]3(C)[c](C)([c]4([c]51C)C)[Th]16789%10%11%122345([c]%13([c]1(C)[c]6([c]7([c]8%13C)C)C)C)[c]1([c]9(C)[c]%10([c]%11([c]1%12C)C)C)C
• Title of publication: Synthesis, Structure, and Reactivity of the Sterically Crowded Th(3+) Complex (C5Me5)3Th Including Formation of the Thorium Carbonyl, [(C5Me5)3Th(CO)][BPh4].
• Authors of publication: Langeslay, Ryan R.; Chen, Guo P.; Windorff, Cory J.; Chan, Alan K.; Ziller, Joseph W.; Furche, Filipp; Evans, William J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 9
• Pages of publication: 3387 - 3398
• a: 10.017 ± 0.002 Å
• b: 10.017 ± 0.002 Å
• c: 15.418 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1339.8 ± 0.5 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 3
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0146
• Residual factor for significantly intense reflections: 0.013
• Weighted residual factors for significantly intense reflections: 0.0328
• Weighted residual factors for all reflections included in the refinement: 0.0333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No