Information card for entry 7051971

Structure parameters

• Formula: C27 H22 N2 O7
• Calculated formula: C27 H22 N2 O7
• SMILES: [O-]C(=O)c1cc(cc(c1)C(=O)O)C(=O)O.c1cc(cc[nH+]1)/C=C\1C(=O)C(=C\c2ccncc2)\CCC1
• Title of publication: Crystal engineering with acid and pyridine heteromeric synthon: neutral and ionic co-crystals
• Authors of publication: Santra, Ramkinkar; Ghosh, Nayan; Biradha, Kumar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 1673
• a: 19.1296 ± 0.0007 Å
• b: 7.7639 ± 0.0003 Å
• c: 15.7687 ± 0.0006 Å
• α: 90°
• β: 98.138 ± 0.001°
• γ: 90°
• Cell volume: 2318.39 ± 0.15 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: 0.0964
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No