Information card for entry 4086519

Structure parameters

• Formula: C43 H49 N3 Th
• Calculated formula: C43 H49 N3 Th
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Th]16789%102345([c]2([c]1([c]6([c]7([c]82C)C)C)C)C)[n]1ccccc1c1cccc(C(c2ccccc2)N%10c2ccccc2)[n]91)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: 20.825 ± 0.012 Å
• b: 22.131 ± 0.012 Å
• c: 17.786 ± 0.01 Å
• α: 90°
• β: 110.706 ± 0.01°
• γ: 90°
• Cell volume: 7668 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No