Information card for entry 4132209

Structure parameters

• Formula: C15 H13 N3 O8
• Calculated formula: C15 H13 N3 O8
• SMILES: c1c(ccc(c1)OC)C(=O)N.c1c(cc(cc1C(=O)O)N(=O)=O)N(=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: 7.467 ± 0.007 Å
• b: 9.997 ± 0.009 Å
• c: 11.538 ± 0.011 Å
• α: 80.37 ± 0.03°
• β: 85.46 ± 0.04°
• γ: 71.51 ± 0.03°
• Cell volume: 805 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0756
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No