Information card for entry 4507335

Structure parameters

• Formula: C26 H26 N4 O6
• Calculated formula: C26 H26 N4 O6
• SMILES: C(=O)(c1c(cc(cc1)N)O)[O-].[nH+]1ccc(cc1)CCc1cc[nH+]cc1.C(=O)(c1c(cc(cc1)N)O)[O-]
• Title of publication: Multiple Crystal Forms ofp-Aminosalicylic Acid: Salts, Salt Co-Crystal Hydrate, Co-Crystals, and Co-Crystal Polymorphs
• Authors of publication: Goswami, Pramod Kumar; Thaimattam, Ram; Ramanan, Arunachalam
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 360
• a: 7.949 ± 0.003 Å
• b: 11.747 ± 0.004 Å
• c: 12.875 ± 0.005 Å
• α: 90°
• β: 103.417 ± 0.006°
• γ: 90°
• Cell volume: 1169.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0869
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No