Information card for entry 4507332

Structure parameters

• Formula: C44 H38 N8 O6
• Calculated formula: C44 H38 N8 O6
• SMILES: c1cc(ccn1)c1ccncc1.n1ccc(c2ccncc2)cc1.OC(=O)c1ccc(cc1O)N.C(=O)(c1ccc(cc1O)N)O.c1cc(ccn1)c1ccncc1
• 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: 8.191 ± 0.003 Å
• b: 10.755 ± 0.003 Å
• c: 11.897 ± 0.004 Å
• α: 74 ± 0.006°
• β: 84.991 ± 0.006°
• γ: 76.519 ± 0.006°
• Cell volume: 979.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1262
• Residual factor for significantly intense reflections: 0.1021
• Weighted residual factors for significantly intense reflections: 0.2043
• Weighted residual factors for all reflections included in the refinement: 0.2167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.232
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No