Information card for entry 7119360

Structure parameters

• Chemical name: Pyrazine; 3,5-diiodosalicylic acid
• Formula: C9 H6 I2 N O3
• Calculated formula: C9 H6 I2 N O3
• Title of publication: Using structural modularity in cocrystals to engineer properties: elasticity
• Authors of publication: Subhankar; Saha; Gautam; R.; Desiraju
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7676
• a: 27.78 ± 0.03 Å
• b: 4.706 ± 0.004 Å
• c: 17.566 ± 0.016 Å
• α: 90°
• β: 96.051 ± 0.008°
• γ: 90°
• Cell volume: 2284 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No