Information card for entry 4510104

Structure parameters

• Formula: C26 H22 N4 O8
• Calculated formula: C26 H22 N4 O8
• SMILES: c1(N(=O)=O)ccc(cc1)C(=O)O.n1ccc(cc1)CCc1ccncc1.c1(ccc(cc1)N(=O)=O)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: 8.874 ± 0.005 Å
• b: 6.631 ± 0.004 Å
• c: 21.677 ± 0.01 Å
• α: 90°
• β: 110.72 ± 0.018°
• γ: 90°
• Cell volume: 1193 ± 1.1 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: 0.0514
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No