Information card for entry 4507571

Structure parameters

• Formula: C7 H10 N Na O5
• Calculated formula: C7 H10 N Na O5
• SMILES: C(=O)(c1c(cc(cc1)N)O)[O-].[Na+].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: 8.79 ± 0.004 Å
• b: 14.615 ± 0.007 Å
• c: 6.955 ± 0.003 Å
• α: 90°
• β: 97.799 ± 0.008°
• γ: 90°
• Cell volume: 885.2 ± 0.7 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: 0.0495
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No