Information card for entry 4132227

Structure parameters

• Formula: C14 H11 N3 O8
• Calculated formula: C14 H11 N3 O8
• SMILES: c1(ccc(cc1)C(=O)O)O.C(=O)(c1cc(cc(c1)N(=O)=O)N(=O)=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: 13.7006 ± 0.0006 Å
• b: 14.0075 ± 0.0005 Å
• c: 16.8978 ± 0.0012 Å
• α: 90°
• β: 115.615 ± 0.004°
• γ: 90°
• Cell volume: 2924.2 ± 0.3 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: 0.0675
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No