Information card for entry 4086517

Structure parameters

• Formula: C36 H46 N2 Th
• Calculated formula: C36 H46 N2 Th
• SMILES: [c]12(C)[c]3(C)[c]4(C)[c]([c]15C)(C)[Th]123456789([c]2([c]6([c]7([c]8([c]29C)C)C)C)C)N(c2ccc(cc2)C)C=CN1c1ccc(C)cc1
• 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: 14.1507 ± 0.0012 Å
• b: 14.6696 ± 0.0013 Å
• c: 16.1013 ± 0.0014 Å
• α: 71.35 ± 0.001°
• β: 78.243 ± 0.001°
• γ: 89.334 ± 0.001°
• Cell volume: 3095.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No