Information card for entry 4133354

Structure parameters

• Formula: C68 H116 S2 Th2
• Calculated formula: C68 H116 S2 Th2
• SMILES: [c]12([cH]3[c]4([cH]5[c]1(C(C)(C)C)[Th]167892345([c]2([cH]8[c]7([cH]6[c]12C(C)(C)C)C(C)(C)C)C(C)(C)C)S[Th]1234567([c]8([cH]4[c]3([cH]2[c]18C(C)(C)C)C(C)(C)C)C(C)(C)C)([c]1([cH]5[c]6([cH]7[cH]1C(C)(C)C)C(C)(C)C)C(C)(C)C)S9)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: 21.8176 ± 0.0002 Å
• b: 10.7827 ± 0.0001 Å
• c: 27.5783 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6487.87 ± 0.11 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No