Information card for entry 4068018

Structure parameters

• Formula: C34 H58 Br2 Th
• Calculated formula: C34 H58 Br2 Th
• SMILES: [Th]12345678(Br)(Br)([c]9([c]1([cH]2[c]3([cH]49)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]5([cH]6[c]7([cH]81)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: 10.6319 ± 0.0011 Å
• b: 20.767 ± 0.002 Å
• c: 32.426 ± 0.003 Å
• α: 90°
• β: 98.698 ± 0.001°
• γ: 90°
• Cell volume: 7077.1 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0472
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No