Information card for entry 7228589

Structure parameters

• Formula: C9 H8 Cl3 N O5
• Calculated formula: C9 H8 Cl3 N O5
• SMILES: ClC(Cl)(Cl)C(=O)[O-].O=C(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: 16.767 ± 0.004 Å
• b: 6.8109 ± 0.0014 Å
• c: 22.399 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2557.9 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.2266
• Weighted residual factors for all reflections included in the refinement: 0.2298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No