Information card for entry 4507572

Structure parameters

• Formula: C14 H16 N2 O10 S
• Calculated formula: C14 H16 N2 O10 S
• SMILES: C(=O)(c1c(cc(cc1)[NH3+])O)O.C(=O)(c1c(cc(cc1)[NH3+])O)O.[O-]S(=O)(=O)[O-]
• Title of publication: 4-Aminosalicylic Acid Adducts
• Authors of publication: Cherukuvada, Suryanarayan; Bolla, Geetha; Sikligar, Kanishka; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 1551
• a: 15.794 ± 0.0016 Å
• b: 19.897 ± 0.002 Å
• c: 5.5179 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1734 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 32
• Hermann-Mauguin space group symbol: P b a 2
• Hall space group symbol: P 2 -2ab
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No