Information card for entry 4510105

Structure parameters

• Formula: C13 H14 N2 O3
• Calculated formula: C13 H14 N2 O3
• SMILES: c1(ccc(cc1)OC)C(=O)[O-].c1cc(cc[nH+]1)N
• Title of publication: Combinatorial Exploration of the Structural Landscape of Acid–Pyridine Cocrystals
• Authors of publication: Mukherjee, Arijit; Desiraju, Gautam R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 1375
• a: 10.0131 ± 0.0009 Å
• b: 9.7642 ± 0.0008 Å
• c: 12.7953 ± 0.0011 Å
• α: 90°
• β: 99.809 ± 0.007°
• γ: 90°
• Cell volume: 1232.71 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0642
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No