Information card for entry 7216504

Structure parameters

• Common name: none
• Chemical name: 4-bromobenzoic acid + 2-amino-6-methylpyridine + 2(water)
• Formula: C13 H17 Br N2 O4
• Calculated formula: C13 H15 Br N2 O4
• SMILES: Brc1ccc(C(=O)[O-])cc1.Nc1cccc([nH+]1)C.O.O
• Title of publication: Structures of benzoic acids with substituted pyridines and quinolines: salt versus co-crystal formation
• Authors of publication: Ramon, Gaëlle; Davies, Kate; Nassimbeni, Luigi R.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 5802
• a: 17.1239 ± 0.0016 Å
• b: 4.1317 ± 0.0004 Å
• c: 22.882 ± 0.002 Å
• α: 90°
• β: 111.762 ± 0.002°
• γ: 90°
• Cell volume: 1503.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No