Information card for entry 4132221

Structure parameters

• Formula: C14 H14 N2 O4
• Calculated formula: C14 H14 N2 O4
• SMILES: c1cc(ccc1C(=O)O)N.c1(ccc(cc1)C(=O)N)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: 3.936 ± 0.005 Å
• b: 15.88 ± 0.02 Å
• c: 20.64 ± 0.03 Å
• α: 90°
• β: 90.518 ± 0.011°
• γ: 90°
• Cell volume: 1290 ± 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: 0.1024
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.191
• Weighted residual factors for all reflections included in the refinement: 0.2298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No