Information card for entry 4133359

Structure parameters

• Formula: C138 H200 N4 P2 Th2
• Calculated formula: C138 H200 N4 P2 Th2
• SMILES: N1C(=Pc2c(cc(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)c2ccc(cc2)C#[N][Th]23456789([c]%10([cH]3[c]4([cH]5[c]6%10C(C)(C)C)C(C)(C)C)C(C)(C)C)([cH]3[c]7([c]8([cH]9[c]23C(C)(C)C)C(C)(C)C)C(C)(C)C)=NC(=Pc3c(cc(cc3C(C)(C)C)C(C)(C)C)C(C)(C)C)c3ccc(cc3)C#[N][Th]23456789=1([c]1([cH]2[c]4([cH]5[c]61C(C)(C)C)C(C)(C)C)C(C)(C)C)[cH]1[c]7([c]8([cH]9[c]31C(C)(C)C)C(C)(C)C)C(C)(C)C.c1ccccc1.c1ccccc1.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: 11.1972 ± 0.0002 Å
• b: 20.3586 ± 0.0004 Å
• c: 28.01 ± 0.0005 Å
• α: 90°
• β: 100.882 ± 0.002°
• γ: 90°
• Cell volume: 6270.3 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No