Information card for entry 7062398

Structure parameters

• Formula: C17 H14 B F7 N2 S
• Calculated formula: C17 H14 B F7 N2 S
• SMILES: S(F)(F)(F)(F)(F)c1ccc(C2=c3[n](c(cc3)C)[B](F)(F)n3c(ccc23)C)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: 11.6584 ± 0.0003 Å
• b: 8.0294 ± 0.0003 Å
• c: 36.9894 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3462.58 ± 0.19 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No