Information card for entry 4509261

Structure parameters

• Formula: C46 H40 N6 O16
• Calculated formula: C46 H39 N6 O16
• SMILES: O=C(O)c1cc(cc(c1)C(=O)[O-])C(=O)O.O=C(O)c1cc(cc(c1)C(=O)O)C(=O)O.O=C(c1cc(cc(c1)C(=O)NCc1cnccc1)C(=O)NCc1c[nH+]ccc1)NCc1cnccc1.CO
• 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: 13.6585 ± 0.0009 Å
• b: 14.4334 ± 0.001 Å
• c: 22.3601 ± 0.0015 Å
• α: 90°
• β: 100.326 ± 0.002°
• γ: 90°
• Cell volume: 4336.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.08
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No