Information card for entry 4132217

Structure parameters

• Formula: C14 H12 N4 O10
• Calculated formula: C14 H12 N4 O10
• SMILES: O.c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)N.c1(cccc(c1)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: 7.033 ± 0.004 Å
• b: 8.877 ± 0.005 Å
• c: 27.155 ± 0.016 Å
• α: 90°
• β: 91.544 ± 0.007°
• γ: 90°
• Cell volume: 1694.7 ± 1.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No