Information card for entry 4510111

Structure parameters

• Formula: C15 H22 N2 O4
• Calculated formula: C15 H21 N2 O4
• SMILES: O=C([O-])c1ccc(cc1)C.[nH+]1ccc(N(C)C)cc1.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: 11.0254 ± 0.0019 Å
• b: 11.0167 ± 0.0019 Å
• c: 16.124 ± 0.002 Å
• α: 90°
• β: 127.876 ± 0.008°
• γ: 90°
• Cell volume: 1545.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1125
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.2038
• Weighted residual factors for all reflections included in the refinement: 0.218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No