Information card for entry 4123072

Structure parameters

• Formula: C51 H77 N Si Th
• Calculated formula: C51 H77 N Si Th
• SMILES: [c]12([c]3([cH]4[c]5([cH]1[Th]167892345([c]2([cH]8[c]7([cH]6[c]12C(C)(C)C)C(C)(C)C)C(C)(C)C)C[Si](C)(C)N9/C(=C/c1ccccc1)c1ccccc1)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: An Actinide Metallacyclopropene Complex: Synthesis, Structure, Reactivity, and Computational Studies.
• Authors of publication: Fang, Bo; Ren, Wenshan; Hou, Guohua; Zi, Guofu; Fang, De-Cai; Maron, Laurent; Walter, Marc D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141202122629003
• a: 11.3317 ± 0.0009 Å
• b: 12.9233 ± 0.0011 Å
• c: 18.2014 ± 0.0016 Å
• α: 76.814 ± 0.001°
• β: 75.328 ± 0.002°
• γ: 67.654 ± 0.001°
• Cell volume: 2358.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No