Information card for entry 7133920

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: Das, Dinabandhu; Harsha, Priyasha
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 9.4017 ± 0.0011 Å
• b: 10.963 ± 0.0015 Å
• c: 7.6527 ± 0.0009 Å
• α: 90°
• β: 99.639 ± 0.005°
• γ: 90°
• Cell volume: 777.63 ± 0.17 ų
• Cell temperature: 400 ± 2 K
• Ambient diffraction temperature: 400 ± 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: 0.0539
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No