Information card for entry 7103372

Structure parameters

• Common name: Bodipy-BFOTf
• Formula: C15 H17 B F4 N2 O3 S
• Calculated formula: C15 H17 B F4 N2 O3 S
• SMILES: S(=O)(=O)(O[B]1(F)n2c(C(=C3[N]1=C(C)C=C3C)C)c(cc2C)C)C(F)(F)F
• 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: 10.715 ± 0.004 Å
• b: 11.143 ± 0.004 Å
• c: 14.078 ± 0.005 Å
• α: 90°
• β: 91.037 ± 0.007°
• γ: 90°
• Cell volume: 1680.7 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No