Information card for entry 7228591

Structure parameters

• Formula: C8 H11 N O6 S
• Calculated formula: C8 H11 N O6 S
• SMILES: S(=O)(=O)([O-])C.OC(=O)c1c(O)ccc([NH3+])c1
• 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: 6.6805 ± 0.0007 Å
• b: 18.0494 ± 0.0018 Å
• c: 8.8346 ± 0.0009 Å
• α: 90°
• β: 96.66 ± 0.002°
• γ: 90°
• Cell volume: 1058.08 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0333
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No