Information card for entry 4507049

Structure parameters

• Chemical name: 3-nitro-2-pyridone - 2,5-dihydroxybenzoic acid
• Formula: C12 H10 N2 O7
• Calculated formula: C12 H10 N2 O7
• SMILES: O=N(=O)c1c(=O)[nH]ccc1.Oc1cc(C(=O)O)c(O)cc1
• 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: 7.5956 ± 0.0005 Å
• b: 11.3274 ± 0.0007 Å
• c: 14.5541 ± 0.001 Å
• α: 90°
• β: 96.94 ± 0.007°
• γ: 90°
• Cell volume: 1243.04 ± 0.14 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No