Information card for entry 4068292

Structure parameters

• Formula: C114.83 H116.83 B F20 N6 Th2
• Calculated formula: C110.228 H106.228 B F20 N6 Th2
• SMILES: [Th]12(N(Cc3[n]1c(ccc3)CN2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(Cc1ccccc1)Cc1cc[cH]([Th]23(N(Cc4[n]2c(ccc4)CN3c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)Cc2ccccc2)cc1.Fc1c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F.c1ccccc1
• Title of publication: Cationic Thorium Alkyl Complexes of Rigid NON- and NNN-Donor Ligands: π-Arene Coordination as a Persistent Structural Motif
• Authors of publication: Cruz, Carlos A.; Emslie, David J. H.; Robertson, Craig M.; Harrington, Laura E.; Jenkins, Hilary A.; Britten, James F.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 1891
• a: 12.8654 ± 0.0006 Å
• b: 15.9543 ± 0.0008 Å
• c: 53.79 ± 0.003 Å
• α: 90°
• β: 91.4 ± 0.001°
• γ: 90°
• Cell volume: 11037.6 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.114
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.1906
• Weighted residual factors for all reflections included in the refinement: 0.2049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No