Information card for entry 4133352

Structure parameters

• Formula: C59 H92 P S2 Th
• Calculated formula: C59 H92 P S2 Th
• SMILES: [c]12([cH]3[c]4([cH]5[c]1(C(C)(C)C)[Th]167892345([c]2([c]1([cH]6[c]7([cH]82)C(C)(C)C)C(C)(C)C)C(C)(C)C)SC(S9)=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: 14.5566 ± 0.0002 Å
• b: 25.565 ± 0.0005 Å
• c: 15.0749 ± 0.0002 Å
• α: 90°
• β: 92.616 ± 0.001°
• γ: 90°
• Cell volume: 5604.12 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.057
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No