Information card for entry 4510113

Structure parameters

• Formula: C14 H15 N3 O4
• Calculated formula: C14 H15 N3 O4
• SMILES: O=N(=O)c1ccc(cc1)C(=O)[O-].[nH+]1ccc(N(C)C)cc1
• 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: 11.2644 ± 0.0019 Å
• b: 11.2611 ± 0.0019 Å
• c: 21.64 ± 0.004 Å
• α: 90°
• β: 91.271 ± 0.006°
• γ: 90°
• Cell volume: 2744.3 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No