Information card for entry 4133355

Structure parameters

• Formula: C59 H92 N P Th
• Calculated formula: C59 H92 N P Th
• SMILES: [c]12([cH]3[c]4(C(C)(C)C)[cH]5[c]1(C(C)(C)C)[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
• 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: 10.323 ± 0.0007 Å
• b: 28.5977 ± 0.0014 Å
• c: 18.6295 ± 0.0011 Å
• α: 90°
• β: 100.592 ± 0.006°
• γ: 90°
• Cell volume: 5406 ± 0.6 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: 0.088
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No