Information card for entry 4507056

Structure parameters

• Chemical name: 4,4'-bipyridinium 2,5-dihydroxybenzoate
• Formula: C24 H20 N2 O8
• Calculated formula: C24 H20 N2 O8
• SMILES: c1(cc(ccc1O)O)C(=O)[O-].c1cc(cc[nH+]1)c1cc[nH+]cc1.c1(c(ccc(c1)O)O)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: 10.5188 ± 0.0013 Å
• b: 3.7983 ± 0.0005 Å
• c: 25.777 ± 0.003 Å
• α: 90°
• β: 90.536 ± 0.009°
• γ: 90°
• Cell volume: 1029.8 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.1013
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No