Information card for entry 7228586

Structure parameters

• Formula: C12 H13 N3 O3
• Calculated formula: C12 H13 N3 O3
• SMILES: O=C([O-])c1cc(N)ccc1O.[nH+]1ccc(N)cc1
• 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: 8.4909 ± 0.0018 Å
• b: 17.309 ± 0.004 Å
• c: 8.0641 ± 0.0017 Å
• α: 90°
• β: 101.652 ± 0.004°
• γ: 90°
• Cell volume: 1160.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1246
• Residual factor for significantly intense reflections: 0.1004
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No