Information card for entry 1516519

Structure parameters

• Formula: C16 H16 N2 O5
• Calculated formula: C16 H16 N2 O5
• SMILES: NC(=O)c1ccccc1O.CC(=O)Nc1ccc(cc1)C(=O)O
• Title of publication: Salicylamide cocrystals: screening, crystal structure, sublimation thermodynamics, dissolution, and solid-state DFT calculations.
• Authors of publication: Manin, Alex N.; Voronin, Alexander P.; Manin, Nikolay G.; Vener, Mikhail V.; Shishkina, Anastasia V.; Lermontov, Anatoly S.; Perlovich, German L.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 24
• Pages of publication: 6803 - 6814
• a: 10.838 ± 0.005 Å
• b: 11.225 ± 0.005 Å
• c: 13.268 ± 0.006 Å
• α: 90°
• β: 107.879 ± 0.007°
• γ: 90°
• Cell volume: 1536.2 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No