Information card for entry 2019227

Structure parameters

• Common name: Bis(4-methylpyridinium) bromanilate
• Chemical name: Bis(4-picolinium) bromanilate
• Formula: C18 H16 Br2 N2 O4
• Calculated formula: C18 H16 Br2 N2 O4
• SMILES: C1(Br)=C([O-])C(=O)C(=C([O-])C1=O)Br.c1(cc[nH+]cc1)C.c1(cc[nH+]cc1)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: 8.1345 ± 0.0008 Å
• b: 6.1517 ± 0.0006 Å
• c: 17.7868 ± 0.0017 Å
• α: 90°
• β: 96.177 ± 0.007°
• γ: 90°
• Cell volume: 884.9 ± 0.15 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: 0.0528
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No