Information card for entry 7118576

Structure parameters

• Formula: C18 H22 N2 O9 S
• Calculated formula: C18 H22 N2 O9 S
• 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: 7.2497 ± 0.001 Å
• b: 10.6164 ± 0.0017 Å
• c: 13.902 ± 0.002 Å
• α: 104.762 ± 0.014°
• β: 98.258 ± 0.013°
• γ: 102.574 ± 0.013°
• Cell volume: 987.1 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2188
• Residual factor for significantly intense reflections: 0.1282
• Weighted residual factors for significantly intense reflections: 0.3363
• Weighted residual factors for all reflections included in the refinement: 0.4098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No