Information card for entry 4086514

Structure parameters

• Formula: C27 H40 N2 S2 Th
• Calculated formula: C27 H40 N2 S2 Th
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Th]167892345([c]2([c]1([c]6([c]7([c]82C)C)C)C)C)([n]1ccc(cc1)N(C)C)SS9)C)C)C)C
• Title of publication: Preparation of (η5-C5Me5)2Th(bipy) and Its Reactivity toward Small Molecules
• Authors of publication: Yang, Pikun; Zhou, Enwei; Fang, Bo; Hou, Guohua; Zi, Guofu; Walter, Marc D.
• Journal of publication: Organometallics
• Year of publication: 2016
• a: 8.802 ± 0.007 Å
• b: 30.91 ± 0.02 Å
• c: 11.125 ± 0.007 Å
• α: 90°
• β: 114.59 ± 0.05°
• γ: 90°
• Cell volume: 2752 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0798
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No