Information card for entry 2019231

Structure parameters

• Chemical name: 3-Bromo-4-methylpyridinium bromanilate
• Formula: C12 H8 Br3 N O4
• Calculated formula: C12 H8 Br3 N O4
• SMILES: C1(C(=O)C(=C(C(=O)C=1[O-])Br)O)Br.c1(c(cc[nH+]c1)C)Br
• Title of publication: Utilizing proton transfer to produce molecular salts in bromanilic acid substituted-pyridine molecular complexes ‒ predictable synthons?
• Authors of publication: Thomas, Lynne H.; Adam, Martin S.; O'Neill, Andrew; Wilson, Chick C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: 1279 - 1288
• a: 10.2229 ± 0.0004 Å
• b: 5.576 ± 0.0002 Å
• c: 24.53 ± 0.0009 Å
• α: 90°
• β: 95.802 ± 0.003°
• γ: 90°
• Cell volume: 1391.12 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0739
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No