Information card for entry 7018772

Structure parameters

• Formula: C26 H42 I2 Th
• Calculated formula: C26 H42 I2 Th
• SMILES: [cH]12[c]3(C(C)(C)C)[cH]4[c]5(C(C)(C)C)[cH]1[Th]16782345([cH]2[c]1([cH]6[c]7(C(C)(C)C)[cH]82)C(C)(C)C)(I)I
• Title of publication: A bipyridyl thorium metallocene: synthesis, structure and reactivity
• Authors of publication: Ren, Wenshan; Song, Haibin; Zi, Guofu; Walter, Marc D.
• Journal of publication: Dalton Transactions
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 19
• Pages of publication: 5965
• a: 19.495 ± 0.002 Å
• b: 16.7311 ± 0.0019 Å
• c: 8.8954 ± 0.001 Å
• α: 90°
• β: 97.321 ± 0.002°
• γ: 90°
• Cell volume: 2877.8 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0707
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No