Information card for entry 4068019

Structure parameters

• Formula: C59 H79 N Th
• Calculated formula: C59 H79 N Th
• SMILES: [c]12([c]3([cH]4[c]5([cH]1[Th]16782345([c]2([c]1([cH]6[c]7([cH]82)C(C)(C)C)C(C)(C)C)C(C)(C)C)=NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C)C(C)(C)C)C(C)(C)C.c1ccccc1
• Title of publication: Synthesis, Structure, and Reactivity of a Thorium Metallocene Containing a 2,2′-Bipyridyl Ligand
• Authors of publication: Ren, Wenshan; Zi, Guofu; Walter, Marc D.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 2
• Pages of publication: 672
• a: 10.729 ± 0.0007 Å
• b: 23.149 ± 0.0014 Å
• c: 21.7431 ± 0.0011 Å
• α: 90°
• β: 112.644 ± 0.002°
• γ: 90°
• Cell volume: 4984 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0421
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No