Information card for entry 4132211

Structure parameters

• Formula: C15 H13 N3 O7
• Calculated formula: C15 H13 N3 O7
• SMILES: c1(ccc(cc1)C)C(=O)N.c1c(cc(cc1N(=O)=O)N(=O)=O)C(=O)O
• 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: 6.471 ± 0.004 Å
• b: 17.119 ± 0.011 Å
• c: 13.9 ± 0.009 Å
• α: 90°
• β: 98.322 ± 0.008°
• γ: 90°
• Cell volume: 1523.6 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0568
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No