Information card for entry 4125468

Structure parameters

• Formula: C62 H81 B O2 Th
• Calculated formula: C58 H73 B O Th
• SMILES: [Th]123456789%10%11%12([O]%13CCCC%13)([c]%13([c]1([c]2([c]3([c]4%13C)C)C)C)C)([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)[c]1([c]9([c]%10([c]%11([c]%121C)C)C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 14.0198 ± 0.0009 Å
• b: 12.6245 ± 0.0008 Å
• c: 29.5965 ± 0.0019 Å
• α: 90°
• β: 92.0068 ± 0.0009°
• γ: 90°
• Cell volume: 5235.2 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No