Information card for entry 4068291

Structure parameters

• Formula: C99 H93 B F20 N2 O Th
• Calculated formula: C85 H77 B F20 N2 O 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)(Cc1ccccc1).c1ccc(cc1)C.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
• 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: 47.788 ± 0.003 Å
• b: 15.08 ± 0.0008 Å
• c: 27.0268 ± 0.0015 Å
• α: 90°
• β: 121.873 ± 0.001°
• γ: 90°
• Cell volume: 16540 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No