Information card for entry 2019230

Structure parameters

• Common name: 3,5-Lutidinium bromanilate
• Chemical name: 3,5-Dimethylpyridinium bromanilate
• Formula: C13 H11 Br2 N O4
• Calculated formula: C13 H11 Br2 N O4
• SMILES: C1(=C(C(=O)C(=C([O-])C1=O)Br)O)Br.c1(cc(c[nH+]c1)C)C
• 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: 11.6766 ± 0.0005 Å
• b: 10.4926 ± 0.0005 Å
• c: 11.5221 ± 0.0005 Å
• α: 90°
• β: 98.834 ± 0.002°
• γ: 90°
• Cell volume: 1394.92 ± 0.11 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: 0.0395
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No