Information card for entry 7133919

Structure parameters

• Formula: C7 H6 N2 O4
• Calculated formula: C7 H6 N2 O4
• Title of publication: Bidirectional strain release in a thermosalient organic salt crystal induced by anisotropic thermal expansion and phase transformation.
• Authors of publication: Harsha, Priyasha; Das, Dinabandhu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 95
• Pages of publication: 14105 - 14108
• a: 7.264 ± 0.004 Å
• b: 21.365 ± 0.011 Å
• c: 9.973 ± 0.005 Å
• α: 90°
• β: 100.19 ± 0.02°
• γ: 90°
• Cell volume: 1523.3 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.2746
• Residual factor for significantly intense reflections: 0.1629
• Weighted residual factors for significantly intense reflections: 0.4178
• Weighted residual factors for all reflections included in the refinement: 0.4805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.385
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No