Information card for entry 7054825

Structure parameters

• Formula: C14 H16 N4 O8
• Calculated formula: C14 H16 N4 O8
• SMILES: c1[nH]cc[nH+]1.C(=O)(C1C(C(C(=O)[O-])C1C(=O)O)C(=O)O)[O-].c1[nH]cc[nH+]1
• 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: 6.4203 ± 0.0011 Å
• b: 18.901 ± 0.003 Å
• c: 6.5776 ± 0.0011 Å
• α: 90°
• β: 104.022 ± 0.004°
• γ: 90°
• Cell volume: 774.4 ± 0.2 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: 0.0563
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No