Information card for entry 7128939

Structure parameters

• Formula: C23 H18 F3 N O4 S
• Calculated formula: C23 H18 F3 N O4 S
• SMILES: S1(=O)(=O)c2cc(N(C)C)ccc2C(=C2C=CC(=O)C=C12)c1c(cc(OC)cc1)C(F)(F)F
• Title of publication: Red emissive sulfone-rhodols as mitochondrial imaging agents.
• Authors of publication: Vygranenko, Kateryna V.; Poronik, Yevgen M.; Wrzosek, Antoni; Szewczyk, Adam; Gryko, Daniel T.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 63
• Pages of publication: 7782 - 7785
• a: 20.3851 ± 0.001 Å
• b: 12.4673 ± 0.0005 Å
• c: 8.0484 ± 0.0004 Å
• α: 90°
• β: 92.394 ± 0.003°
• γ: 90°
• Cell volume: 2043.69 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.1516
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No