Information card for entry 7228588

Structure parameters

• Formula: C24 H22 N4 O6
• Calculated formula: C24 H22 N4 O6
• SMILES: C(=O)([O-])c1c(ccc(c1)[NH3+])O.c1nccc(c1)c1ccncc1.C(=O)(c1c(ccc(c1)[NH3+])O)[O-]
• Title of publication: Structural landscape of multicomponent solids of 5-aminosalicylic acid
• Authors of publication: Goswami, Pramod Kumar; Kumar, Vineet; Thaimattam, Ram; Ramanan , A.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 8.187 ± 0.005 Å
• b: 15.276 ± 0.01 Å
• c: 17.425 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2179 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.1736
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.2069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No