Information card for entry 1554036

Structure parameters

• Formula: C11 H5 N2 O5 a
• Calculated formula: C14 H14 N2 O5
• SMILES: NC(=O)c1ccc(O)cc1.Nc1cc(O)c(cc1)C(=O)O
• Title of publication: Influence of Secondary Interactions on the Structure, Sublimation Thermodynamics, and Solubility of Salicylate:4-Hydroxybenzamide Cocrystals. Combined Experimental and Theoretical Study.
• Authors of publication: Manin, Alex N.; Voronin, Alexander P.; Shishkina, Anastasia V.; Vener, Mikhail V.; Churakov, Andrei V.; Perlovich, German L.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 33
• Pages of publication: 10466 - 10477
• a: 32.1 ± 0.0015 Å
• b: 4.1188 ± 0.0002 Å
• c: 9.6966 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1282.02 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No