Information card for entry 4123073

Structure parameters

• Formula: C61 H76 N2 Th
• Calculated formula: C61 H76 N2 Th
• SMILES: [c]12([c]3([cH]4[c]5([cH]1[Th]16789%102345([c]2([c]1([cH]6[c]7([cH]82)C(C)(C)C9)C(C)(C)C)C(C)(C)C)N1C2(c3ccccc3c3ccccc23)[C@@H](C(c2ccccc2)=[N]%101)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: 10.42 ± 0.002 Å
• b: 18.183 ± 0.004 Å
• c: 13.287 ± 0.003 Å
• α: 90°
• β: 93.105 ± 0.004°
• γ: 90°
• Cell volume: 2513.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No