Information card for entry 4033757

Structure parameters

• Formula: C20 H11 F4 N O4 S
• Calculated formula: C20 H11 F4 N O4 S
• SMILES: S(=O)(=O)(C(F)(F)F)[O-].c1(c2ccc(F)cc2)oc2[n+]3c(c4ccccc4c13)ccc2
• Title of publication: Ionic Pyridinium-Oxazole Dyads: Design, Synthesis, and Application in Mitochondrial Imaging.
• Authors of publication: Shaikh, Aslam C.; Varma, Mokshada E.; Mule, Ravindra D.; Banerjee, Somsuvra; Kulkarni, Prasad P.; Patil, Nitin T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 4
• Pages of publication: 1766 - 1777
• a: 10.2762 ± 0.0006 Å
• b: 12.0264 ± 0.0005 Å
• c: 15.3863 ± 0.0009 Å
• α: 90°
• β: 107.183 ± 0.007°
• γ: 90°
• Cell volume: 1816.65 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0627
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No