Information card for entry 7018770

Structure parameters

• Formula: C36 H50 N2 Th
• Calculated formula: C36 H50 N2 Th
• SMILES: c1cccc2[n]1[Th]13456789([n]%10ccccc2%10)([cH]2[c]3([cH]5[cH]4[c]12C(C)(C)C)C(C)(C)C)[c]1([cH]6[c]9([cH]8[cH]71)C(C)(C)C)C(C)(C)C
• 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: 11.7014 ± 0.0015 Å
• b: 17.02 ± 0.002 Å
• c: 16.704 ± 0.002 Å
• α: 90°
• β: 97.876 ± 0.002°
• γ: 90°
• Cell volume: 3295.4 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No