Information card for entry 4507051

Structure parameters

• Chemical name: nicotinic acid - 2,5-dihydroxybenzoic acid
• Formula: C13 H11 N O6
• Calculated formula: C13 H11 N O6
• SMILES: c1ccc(C(=O)[O-])c[nH+]1.c1c(ccc(O)c1C(=O)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: 12.082 ± 0.002 Å
• b: 7.7361 ± 0.0012 Å
• c: 13.992 ± 0.002 Å
• α: 90°
• β: 112.97 ± 0.02°
• γ: 90°
• Cell volume: 1204.1 ± 0.4 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: 0.1324
• Residual factor for significantly intense reflections: 0.1091
• Weighted residual factors for significantly intense reflections: 0.3352
• Weighted residual factors for all reflections included in the refinement: 0.3447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.342
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No