Information card for entry 2239976

Structure parameters

• Common name: 3,5-dinitrobenzoic acid‒4-aminosalicylic acid hydrate
• Chemical name: 4-Amino-2-hydroxybenzoic acid‒3,5-dinitrobenzoic acid‒water (2/2/0.4)
• Formula: C14 H11.4 N3 O9.2
• Calculated formula: C14 H11.4 N3 O9.2
• Title of publication: Crystal structures and hydrogen bonding in the co-crystalline adducts of 3,5-dinitrobenzoic acid with 4-aminosalicylic acid and 2-hydroxy-3-(1<i>H</i>-indol-3-yl)propenoic acid
• Authors of publication: Smith, Graham; Lynch, Daniel E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 183 - 187
• a: 7.0717 ± 0.0005 Å
• b: 7.5974 ± 0.0004 Å
• c: 28.7175 ± 0.0019 Å
• α: 87.926 ± 0.005°
• β: 86.498 ± 0.006°
• γ: 87.584 ± 0.005°
• Cell volume: 1537.77 ± 0.17 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 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: 0.0854
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes