Information card for entry 4509259

Structure parameters

• Formula: C39 H30 N3 O9
• Calculated formula: C39 H30 N3 O9
• SMILES: OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.O=C(c1cc(cc(c1)C(=O)NCc1ccccc1)C(=O)NCc1ccccc1)NCc1ccccc1
• Title of publication: Design of Cocrystals via New and Robust Supramolecular Synthon between Carboxylic Acid and Secondary Amide: Honeycomb Network with Jailed Aromatics
• Authors of publication: Rajput, Lalit; Biradha, Kumar
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 40
• a: 14.467 ± 0.002 Å
• b: 14.467 ± 0.002 Å
• c: 31.123 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5641 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No