Information card for entry 4132212

Structure parameters

• Formula: C15 H14 N2 O6
• Calculated formula: C15 H14 N2 O6
• SMILES: C(=O)(c1cc(ccc1)N(=O)=O)O.c1c(ccc(c1)OC)C(=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: 7.806 ± 0.007 Å
• b: 10.767 ± 0.009 Å
• c: 17.948 ± 0.015 Å
• α: 80.47 ± 0.02°
• β: 86.02 ± 0.03°
• γ: 78.432 ± 0.018°
• Cell volume: 1456 ± 2 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: 0.1146
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.2086
• Weighted residual factors for all reflections included in the refinement: 0.2511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No