Information card for entry 4510101

Structure parameters

• Formula: C26 H24 N2 O6
• Calculated formula: C26 H24 N2 O6
• SMILES: O(c1ccc(cc1)C(=O)O)C.O(c1ccc(cc1)C(=O)O)C.n1ccc(c2ccncc2)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: 9.0486 ± 0.0011 Å
• b: 10.8727 ± 0.0013 Å
• c: 23.603 ± 0.003 Å
• α: 90°
• β: 98.1 ± 0.007°
• γ: 90°
• Cell volume: 2299 ± 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: 0.0775
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No