Information card for entry 7018773

Structure parameters

• Formula: C49 H71 F5 N2 Th2
• Calculated formula: C49 H71 F5 N2 Th2
• SMILES: [Th]123456789%10([F][Th]%11%12%13%14%15([F]1)([F]2)(F)([n]1ccccc1c1[n]%14cccc1)[c]1([cH]%15[c]%11([cH]%12[cH]%131)C(C)(C)C)C(C)(C)C)(F)([c]1([cH]3[c]4([cH]5[cH]61)C(C)(C)C)C(C)(C)C)[c]1([cH]9[c]%10([cH]7[cH]81)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: 12.145 ± 0.0012 Å
• b: 13.749 ± 0.0014 Å
• c: 17.283 ± 0.0019 Å
• α: 102.725 ± 0.01°
• β: 96.148 ± 0.009°
• γ: 91.443 ± 0.007°
• Cell volume: 2795.3 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No