Information card for entry 7054826

Structure parameters

• Formula: C7 H8 N2 O4
• Calculated formula: C7 H8 N2 O4
• SMILES: [O-]C(=O)C(n1c[nH+]cc1)CC(=O)O
• Title of publication: A novel example of double reactivity by either photochemical [2+2] or thermal additions of an ionic organic supramolecular assembly
• Authors of publication: Briceño, Alexander; Leal, Dayana; Díaz de Delgado, Graciela
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 6
• Pages of publication: 4965
• a: 7.646 ± 0.005 Å
• b: 7.48 ± 0.005 Å
• c: 13.756 ± 0.01 Å
• α: 90°
• β: 96.521 ± 0.019°
• γ: 90°
• Cell volume: 781.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.114
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No