Information card for entry 7040640

Structure parameters

• Formula: C56 H76 O Th
• Calculated formula: C56 H76 O Th
• SMILES: [c]12([c]3([cH]4[c]5([cH]1[Th]167892345([c]2([c]1([cH]6[c]7([cH]82)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(=C(C(C)(c1ccccc1)O9)c1ccccc1)c1ccccc1)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Intrinsic reactivity of a uranium metallacyclopropene toward unsaturated organic molecules.
• Authors of publication: Zhang, Lei; Fang, Bo; Hou, Guohua; Ai, Lin; Ding, Wanjian; Walter, Marc D.; Zi, Guofu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 41
• Pages of publication: 16441 - 16452
• a: 11.624 ± 0.004 Å
• b: 19.697 ± 0.007 Å
• c: 20.839 ± 0.008 Å
• α: 90°
• β: 97.453 ± 0.008°
• γ: 90°
• Cell volume: 4731 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No