Information card for entry 4086515

Structure parameters

• Formula: C38 H46 Se2 Th
• Calculated formula: C38 H46 Se2 Th
• SMILES: [c]14([c]2([c]3([c]([c]15C)(C)[Th]12345678([c]9([c]1([c]6([c]7([c]89C)C)C)C)C)([Se]c1ccccc1)[Se]c1ccccc1)C)C)C.c1ccccc1
• 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: 15.4398 ± 0.0017 Å
• b: 16.1455 ± 0.0017 Å
• c: 27.715 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6908.9 ± 1.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No