Information card for entry 1558722

Structure parameters

• Formula: C20 H21 N O4 S
• Calculated formula: C20 H21 N O4 S
• SMILES: S(=O)(=O)([O-])CC[N+]1=C(/C=C/2c(O)cccc2)C(c2c1cccc2)(C)C
• Title of publication: Thermodynamics and kinetics of protonated merocyanine photoacids in water
• Authors of publication: Berton, Cesare; Busiello, Daniel Maria; Zamuner, Stefano; Solari, Euro; Scopelliti, Rosario; Fadaei-Tirani, Farzaneh; Severin, Kay; Pezzato, Cristian
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 8.33916 ± 0.00006 Å
• b: 19.51555 ± 0.00015 Å
• c: 11.56961 ± 0.00009 Å
• α: 90°
• β: 102.22 ± 0.0008°
• γ: 90°
• Cell volume: 1840.22 ± 0.02 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No