Information card for entry 4133351

Structure parameters

• Formula: C58 H93 P Th
• Calculated formula: C58 H93 P Th
• SMILES: [c]12([cH]3[c]4([cH]5[c]1(C(C)(C)C)[Th]16782345([c]2([c]1([cH]6[c]7([cH]82)C(C)(C)C)C(C)(C)C)C(C)(C)C)=Pc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.c1ccccc1
• 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: 10.6013 ± 0.0002 Å
• b: 31.8019 ± 0.0006 Å
• c: 15.7364 ± 0.0003 Å
• α: 90°
• β: 94.685 ± 0.002°
• γ: 90°
• Cell volume: 5287.67 ± 0.17 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No