Information card for entry 7119359

Structure parameters

• Chemical name: Pyrazine; 3,5-dichlorosalicylic acid
• Formula: C9 H6 Cl2 N O3
• Calculated formula: C9 H6 Cl2 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: 3.777 ± 0.007 Å
• b: 10.382 ± 0.017 Å
• c: 13.45 ± 0.02 Å
• α: 68.43 ± 0.04°
• β: 85.15 ± 0.06°
• γ: 80.26 ± 0.06°
• Cell volume: 483.3 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No