Information card for entry 7116372

Structure parameters

• Chemical name: (4-methyl-2-(1-phenyl-4H-1,2,4-triazol-1-ium-4-yl)phenoxy)tris(perfluorophenyl)borate
• Formula: C33 H13 B F15 N3 O
• Calculated formula: C33 H13 B F15 N3 O
• Title of publication: Mesomericbetaine - N-heterocyclic carbene interconversions of 1,2,4-triazolium-phenolates. Sulfur, selenium, and borane adduct formation
• Authors of publication: Ming Liu; Martin Nieger; Andreas Schmidt
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 477
• a: 11.777 ± 0.001 Å
• b: 12.266 ± 0.001 Å
• c: 12.551 ± 0.001 Å
• α: 76.4 ± 0.01°
• β: 64.72 ± 0.01°
• γ: 64.59 ± 0.01°
• Cell volume: 1477.8 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No