Information card for entry 7118572

Structure parameters

• Formula: C18 H22 N2 O9 S
• Calculated formula: C18 H22 N2 O9 S
• SMILES: c1(ccc(cc1)/C=C/C(=O)O)[NH3+].c1(ccc(cc1)/C=C/C(=O)O)[NH3+].O.O=S(=O)([O-])[O-]
• Title of publication: Single crystal to single crystal [2+2] photoreactions in chloride and sulphate salts of 4-amino-cinnamic acid via solid-solution formation: a structural and kinetic study.
• Authors of publication: d'Agostino, Simone; Spinelli, Floriana; Boanini, Elisa; Braga, Dario; Grepioni, Fabrizia
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 1899 - 1902
• a: 13.1014 ± 0.0006 Å
• b: 11.7129 ± 0.0004 Å
• c: 13.2735 ± 0.0006 Å
• α: 90°
• β: 100.385 ± 0.004°
• γ: 90°
• Cell volume: 2003.52 ± 0.15 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• 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: 0.1461
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1887
• Weighted residual factors for all reflections included in the refinement: 0.2476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No