Information card for entry 4068021

Structure parameters

• Formula: C49 H60 N2 O Se3 Th
• Calculated formula: C49 H60 N2 O Se3 Th
• SMILES: c1(ccccc1)[Se][Th]12345([c]6([cH]4[c]3([cH]2[c]16C(C)(C)C)C(C)(C)C)C(C)(C)C)([n]1ccccc1c1cccc[n]51)([Se]c1ccccc1)[Se]c1ccccc1.C1CCCO1
• 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: 10.456 ± 0.001 Å
• b: 30.093 ± 0.004 Å
• c: 17.748 ± 0.002 Å
• α: 90°
• β: 123.453 ± 0.005°
• γ: 90°
• Cell volume: 4659.3 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0672
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No