Information card for entry 1558721

Structure parameters

• Formula: C21 H23 N O4 S
• Calculated formula: C21 H23 N O4 S
• SMILES: c1(ccccc1/C=C/C1C(c2c(cccc2)[N+]=1CCCS(=O)(=O)[O-])(C)C)O
• 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: 11.282 ± 0.006 Å
• b: 15.881 ± 0.007 Å
• c: 11.591 ± 0.006 Å
• α: 90°
• β: 111.756 ± 0.012°
• γ: 90°
• Cell volume: 1928.8 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1508
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.21
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No