Information card for entry 4068290

Structure parameters

• Formula: C87 H85 B F20 N2 O Si Th
• Calculated formula: C87 H85 B F20 N2 O Si Th
• SMILES: [Th]12([O]3c4c(N1c1c(cccc1C(C)C)C(C)C)cc(cc4C(c1cc(cc(N2c2c(cccc2C(C)C)C(C)C)c31)C(C)(C)C)(C)C)C(C)(C)C)C[Si](C)(C)C.c1ccccc1.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)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: 26.721 ± 0.006 Å
• b: 15.842 ± 0.005 Å
• c: 19.271 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8158 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No