Information card for entry 1554037

Structure parameters

• Formula: C14 H13 N O5
• Calculated formula: C14 H13 N O5
• 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: 13.8869 ± 0.0005 Å
• b: 8.01874 ± 0.00018 Å
• c: 12.8184 ± 0.0004 Å
• α: 90°
• β: 115.187 ± 0.004°
• γ: 90°
• Cell volume: 1291.69 ± 0.08 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 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: 0.0551
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No