Information card for entry 4508137

Structure parameters

• Chemical name: (2,4-dihydroxybenzoic acid).(nicotinamide) methanol solvate
• Formula: C14 H16 N2 O6
• Calculated formula: C14 H16 N2 O6
• SMILES: c1(c(cc(cc1)O)O)C(=O)O.c1(cnccc1)C(=O)N.CO
• Title of publication: Polymorphic Co-crystals from Polymorphic Co-crystal Formers: Competition between Carboxylic Acid...Pyridine and Phenol...Pyridine Hydrogen Bonds
• Authors of publication: Lemmerer, Andreas; Adsmond, Daniel A.; Esterhuysen, Catharine; Bernstein, Joel
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3935
• a: 7.042 ± 0.006 Å
• b: 7.28 ± 0.006 Å
• c: 14.536 ± 0.011 Å
• α: 77.364 ± 0.015°
• β: 80.549 ± 0.017°
• γ: 65.514 ± 0.015°
• Cell volume: 659.5 ± 0.9 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No