Information card for entry 4507057

Structure parameters

• Chemical name: 4-(pyrid-4-ly)-pyridinium 2,5-dihydroxybenzoate - dihydroxybenzoic acid
• Formula: C24 H20 N2 O8
• Calculated formula: C24 H20 N2 O8
• SMILES: c1(cc(O)ccc1O)C(=O)[O-].c1(c2cc[nH+]cc2)ccncc1.c1(cc(O)ccc1O)C(=O)O
• Title of publication: Salts and Co-Crystals of Gentisic Acid with Pyridine Derivatives: The Effect of Proton Transfer on the Crystal Packing (and Vice Versa)
• Authors of publication: Stilinović, Vladimir; Kaitner, Branko
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 5763
• a: 7.3554 ± 0.0004 Å
• b: 9.4165 ± 0.0004 Å
• c: 15.6213 ± 0.0007 Å
• α: 77.634 ± 0.003°
• β: 87.415 ± 0.005°
• γ: 86.325 ± 0.004°
• Cell volume: 1054.14 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No