Information card for entry 4510109

Structure parameters

• Formula: C23 H26 N2 O6
• Calculated formula: C23 H26 N2 O6
• SMILES: c1cc(cc[nH+]1)N(C)C.c1(ccc(cc1)OC)C(=O)[O-].c1(ccc(cc1)OC)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: 9.612 ± 0.002 Å
• b: 10.0841 ± 0.0002 Å
• c: 12.239 ± 0.003 Å
• α: 72.85 ± 0.04°
• β: 84.64 ± 0.06°
• γ: 71.17 ± 0.05°
• Cell volume: 1072.9 ± 0.5 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: 0.1165
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.328
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No