Information card for entry 4068016

Structure parameters

• Formula: C44 H66 N2 Th
• Calculated formula: C44 H66 N2 Th
• SMILES: c1[n]2c(ccc1)c1cccc[n]1[Th]134567892([c]2([c]1([cH]5[c]6([cH]72)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]8([cH]9[c]3([cH]41)C(C)(C)C)C(C)(C)C)C(C)(C)C
• 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: 18.609 ± 0.004 Å
• b: 12.831 ± 0.003 Å
• c: 17.548 ± 0.004 Å
• α: 90°
• β: 102.841 ± 0.003°
• γ: 90°
• Cell volume: 4085.2 ± 1.6 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: 0.069
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No