Information card for entry 4133356

Structure parameters

• Formula: C59 H98 N P Th
• Calculated formula: C59 H98 N P Th
• SMILES: [c]12([c]3([cH]4[c]5(C(C)(C)C)[cH]1[Th]16782345([c]2([cH]6[c]8([cH]7[c]12C(C)(C)C)C(C)(C)C)C(C)(C)C)=NC(C1CCCCC1)=Pc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)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: 10.3818 ± 0.0003 Å
• b: 28.7489 ± 0.0012 Å
• c: 18.6498 ± 0.0006 Å
• α: 90°
• β: 96.834 ± 0.003°
• γ: 90°
• Cell volume: 5526.8 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0977
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.273
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No