Information card for entry 4512809

Structure parameters

• Formula: C7 H4 N2 O6
• Calculated formula: C7 H4 N2 O6
• SMILES: N(=O)(=O)c1cc(N(=O)=O)cc(c1)C(=O)O
• Title of publication: Enhanced Second Harmonic Generation from an Organic Self-Assembled Eutectic Binary Mixture: A Case Study with 3-Nitrobenzoic and 3,5-Dinitrobenzoic Acids
• Authors of publication: Simon, Florent; Clevers, Simon; Gbabode, Gabin; Couvrat, Nicolas; Agasse-Peulon, Valérie; Sanselme, Morgane; Dupray, Valerie; Coquerel, Gerard
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 946
• a: 20.603 ± 0.003 Å
• b: 8.7468 ± 0.0015 Å
• c: 9.7202 ± 0.0016 Å
• α: 90°
• β: 110.374 ± 0.002°
• γ: 90°
• Cell volume: 1642.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0429
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No