Information card for entry 7060597

Structure parameters

• Chemical name: 4-(4-(5-Methylthiophen-2-yl)pyridin-1-ium-1-yl)-2,5-dioxo-1-(perfluorophenyl)-2,5-dihydro-1H-pyrrol-3-olate
• Formula: C20 H9 F5 N2 O3 S
• Calculated formula: C20 H9 F5 N2 O3 S
• SMILES: s1c(c2cc[n+](C3=C([O-])N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C3=O)cc2)ccc1C
• Title of publication: Photophysical properties of 4-(5-methylthiophen-2-yl)pyridinium‒cyclic enolate betaine dyes tuned by control of twisted intramolecular transfer
• Authors of publication: Hayashi, Yuichiro; Suzuki, Naoya; Maeda, Takeshi; Fujiwara, Hideki; Yagi, Shigeyuki
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 22
• Pages of publication: 9770 - 9779
• a: 15.9055 ± 0.0009 Å
• b: 7.1059 ± 0.0004 Å
• c: 16.6403 ± 0.0011 Å
• α: 90°
• β: 106.502 ± 0.008°
• γ: 90°
• Cell volume: 1803.3 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.0482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No