Information card for entry 4509260

Structure parameters

• Formula: C36 H32 N6 O10
• Calculated formula: C36 H30 N6 O10
• SMILES: OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.c1(cc(cc(c1)C(=O)NCc1ncccc1)C(=O)NCc1ncccc1)C(=O)NCc1ncccc1.O
• 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: 12.649 ± 0.002 Å
• b: 13.511 ± 0.002 Å
• c: 13.764 ± 0.002 Å
• α: 63.952 ± 0.005°
• β: 66.399 ± 0.005°
• γ: 67.143 ± 0.005°
• Cell volume: 1870.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1138
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1706
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No