Information card for entry 4132226

Structure parameters

• Formula: C14 H12 N2 O6
• Calculated formula: C14 H12 N2 O6
• SMILES: c1(ccc(cc1)O)C(=O)O.c1(C(=O)N)ccc(cc1)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: 6.451 ± 0.004 Å
• b: 6.728 ± 0.005 Å
• c: 15.3 ± 0.01 Å
• α: 88.57 ± 0.02°
• β: 84.457 ± 0.018°
• γ: 82.348 ± 0.019°
• Cell volume: 655 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No