Information card for entry 4132223

Structure parameters

• Formula: C14 H12 N2 O6
• Calculated formula: C14 H12 N2 O6
• SMILES: C(=O)(c1cc(ccc1)O)O.c1(ccc(cc1)N(=O)=O)C(=O)N
• Title of publication: Acid···Amide Supramolecular Synthon in Cocrystals: From Spectroscopic Detection to Property Engineering.
• Authors of publication: Saha, Subhankar; Desiraju, Gautam R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 20
• Pages of publication: 6361 - 6373
• a: 7.35 ± 0.009 Å
• b: 20.77 ± 0.02 Å
• c: 9.208 ± 0.011 Å
• α: 90°
• β: 106.107 ± 0.014°
• γ: 90°
• Cell volume: 1351 ± 3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.1026
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No