Information card for entry 4086521

Structure parameters

• Formula: C60 H76 N2 S4 Th2
• Calculated formula: C60 H76 N2 S4 Th2
• 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(C(S[Th]12345678([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)C)([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)N(C(=S)S9)c1ccccc1)=S)c1ccccc1)C)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: 12.555 ± 0.002 Å
• b: 16.993 ± 0.003 Å
• c: 12.738 ± 0.002 Å
• α: 90°
• β: 95.557 ± 0.003°
• γ: 90°
• Cell volume: 2704.8 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No