Information card for entry 4133365

Structure parameters

• Formula: C50 H74 N2 Th
• Calculated formula: C50 H74 N2 Th
• SMILES: [c]12([c]3([cH]4[c]56[cH]1[Th]1789%102346([c]2([cH]9[c]8([cH]7[c]12C(C)(C)C)C(C)(C)C)C(C)(C)C)(C(=[N]%10c1c(cccc1C)C)CC5(C)C)Nc1ccc(cc1)C)C(C)(C)C)C(C)(C)C
• Title of publication: A Base-Free Terminal Actinide Phosphinidene Metallocene: Synthesis, Structure, Reactivity, and Computational Studies.
• Authors of publication: Zhang, Congcong; Hou, Guohua; Zi, Guofu; Ding, Wanjian; Walter, Marc D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 43
• Pages of publication: 14511 - 14525
• a: 10.625 ± 0.008 Å
• b: 12.002 ± 0.01 Å
• c: 20.851 ± 0.017 Å
• α: 100.631 ± 0.015°
• β: 90.727 ± 0.014°
• γ: 115.77 ± 0.013°
• Cell volume: 2340 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No