Information card for entry 4069884

Structure parameters

• Formula: C25 H31 B Cl3 F3 N2 O3 S
• Calculated formula: C25 H31 B Cl3 F3 N2 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.ClC(Cl)Cl.n1(c([n+](C)cc1)B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C
• Title of publication: A Borenium Cation Stabilized by an N-Heterocyclic Carbene Ligand
• Authors of publication: Matsumoto, Takeshi; Gabbaï, François P.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 15
• Pages of publication: 4252
• a: 14.1972 ± 0.0014 Å
• b: 10.9105 ± 0.0011 Å
• c: 36.276 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5619.1 ± 1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No