Information card for entry 7228592

Structure parameters

• Formula: C7 H10 N2 O7
• Calculated formula: C7 H10 N2 O7
• SMILES: O=C(O)c1cc([NH3+])ccc1O.O=N(=O)[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: 5.261 ± 0.003 Å
• b: 35.453 ± 0.02 Å
• c: 5.591 ± 0.003 Å
• α: 90°
• β: 103.839 ± 0.011°
• γ: 90°
• Cell volume: 1012.6 ± 1 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: 0.0993
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No