Information card for entry 7053091

Structure parameters

• Common name: 4-aminosalicylic acid - nicotinamide cocrystal
• Formula: C13 H13 N3 O4
• Calculated formula: C13 H13 N3 O4
• SMILES: n1cc(ccc1)C(=O)N.OC(=O)c1c(O)cc(N)cc1
• Title of publication: Spontaneous cocrystal hydrate formation in the solid state: crystal structure aspects and kinetics
• Authors of publication: Sarcevica, Inese; Orola, Liana; Belyakov, Sergey; Veidis, Mikelis V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 10
• Pages of publication: 2978
• a: 4.5858 ± 0.0001 Å
• b: 12.6009 ± 0.0002 Å
• c: 21.26 ± 0.0004 Å
• α: 90°
• β: 94.044 ± 0.0007°
• γ: 90°
• Cell volume: 1225.45 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No