Information card for entry 4510108

Structure parameters

• Formula: C14 H16 N2 O3
• Calculated formula: C14 H16 N2 O3
• SMILES: N(c1cc[nH+]cc1)(C)C.Oc1ccc(cc1)C(=O)[O-]
• 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: 7.9027 ± 0.0016 Å
• b: 9.251 ± 0.002 Å
• c: 9.692 ± 0.002 Å
• α: 70.636 ± 0.005°
• β: 77.528 ± 0.007°
• γ: 79.727 ± 0.007°
• Cell volume: 648.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.089
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No