Information card for entry 4507052

Structure parameters

• Chemical name: nicotinamide - 2,5-dihydroxybenzoic acid
• Formula: C13 H12 N2 O5
• Calculated formula: C13 H12 N2 O5
• SMILES: c1(c(O)ccc(O)c1)C(=O)O.O=C(c1cccnc1)N
• 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: 7.0712 ± 0.0007 Å
• b: 12.6897 ± 0.0011 Å
• c: 14.1999 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1274.18 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No