Information card for entry 7103373

Structure parameters

• Common name: BODIPY-DMAP-F OTf
• Formula: C22 H27 B F4 N4 O3 S
• Calculated formula: C22 H27 B F4 N4 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.F[B]1([n]2ccc(N(C)C)cc2)n2c(C(=C3[N]1=C(C=C3C)C)C)c(cc2C)C
• Title of publication: A BODIPY boronium cation for the sensing of fluoride ions.
• Authors of publication: Hudnall, Todd W; Gabbaï, François P
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 38
• Pages of publication: 4596 - 4597
• a: 11.166 ± 0.002 Å
• b: 17.342 ± 0.003 Å
• c: 12.365 ± 0.002 Å
• α: 90°
• β: 101.252 ± 0.004°
• γ: 90°
• Cell volume: 2348.4 ± 0.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.0847
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No