Information card for entry 2019226

Structure parameters

• Common name: Bis(3-methylpyridinium) bromanilate
• Chemical name: Bis(3-picolinium) bromanilate
• Formula: C18 H16 Br2 N2 O4
• Calculated formula: C18 H16 Br2 N2 O4
• SMILES: C1(=C([O-])C(=O)C(=C([O-])C1=O)Br)Br.c1[nH+]cccc1C.c1c(ccc[nH+]1)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: 8.9526 ± 0.0007 Å
• b: 9.6149 ± 0.0008 Å
• c: 10.4275 ± 0.0008 Å
• α: 90°
• β: 103.935 ± 0.004°
• γ: 90°
• Cell volume: 871.17 ± 0.12 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: 0.0288
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No