Information card for entry 7062399

Structure parameters

• Formula: C25 H18 B F7 N2 S
• Calculated formula: C25 H18 B F7 N2 S
• SMILES: S(F)(F)(F)(F)(F)c1ccc(C#Cc2ccc(C3=c4[n](c(cc4)C)[B](F)(F)n4c3ccc4C)cc2)cc1
• Title of publication: Synthesis, structure and spectroscopic properties of BODIPY dyes incorporating the pentafluorosulfanylphenyl group
• Authors of publication: James, Richard D.; Cucinotta, Fabio; Waddell, Paul G.; Benniston, Andrew C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 17
• Pages of publication: 8451 - 8459
• a: 8.3305 ± 0.0003 Å
• b: 9.7633 ± 0.0005 Å
• c: 14.4959 ± 0.0005 Å
• α: 97.069 ± 0.003°
• β: 94.791 ± 0.003°
• γ: 102.348 ± 0.003°
• Cell volume: 1135.61 ± 0.08 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No