Information card for entry 2242839

Structure parameters

• Common name: 2-Amino-6-bromopyridinium 2,3,5,6-tetrafluorobenzoate
• Chemical name: 2-Amino-6-bromopyridinium 2,3,5,6-tetrafluorobenzoate
• Formula: C12 H7 Br F4 N2 O2
• Calculated formula: C12 H7 Br F4 N2 O2
• SMILES: Brc1[nH+]c(N)ccc1.Fc1c(F)cc(F)c(F)c1C(=O)[O-]
• Title of publication: Crystal structure of the co-crystal salt 2-amino-6-bromopyridinium 2,3,5,6-tetrafluorobenzoate
• Authors of publication: Bosch, Eric
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• Pages of publication: 284 - 287
• a: 13.723 ± 0.0009 Å
• b: 6.5757 ± 0.0004 Å
• c: 15.3224 ± 0.001 Å
• α: 90°
• β: 111.841 ± 0.001°
• γ: 90°
• Cell volume: 1283.42 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes