Information card for entry 4510107

Structure parameters

• Formula: C14 H21 N3 O4
• Calculated formula: C14 H21 N3 O4
• SMILES: O=C([O-])c1ccc(cc1)N.[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: 9.3411 ± 0.0016 Å
• b: 9.6823 ± 0.0017 Å
• c: 10.1738 ± 0.0017 Å
• α: 67.609 ± 0.005°
• β: 67.912 ± 0.005°
• γ: 88.549 ± 0.006°
• Cell volume: 780.8 ± 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: 0.0713
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No