Information card for entry 4123071

Structure parameters

• Formula: C84 H126 O2 Th
• Calculated formula: C84 H126 O2 Th
• SMILES: [c]12([cH]3[c]([cH]4[c]15C(C)(C)C)([Th]167892345(OC(C(O1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([cH]6[c]7([c]8([cH]91)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1
• 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: 23.875 ± 0.002 Å
• b: 18.2742 ± 0.0018 Å
• c: 19.869 ± 0.002 Å
• α: 90°
• β: 123.613 ± 0.002°
• γ: 90°
• Cell volume: 7219.3 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0363
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No