Information card for entry 7127470

Structure parameters

• Formula: C24 H21 B F2 N2 O2 S
• Calculated formula: C24 H21 B F2 N2 O2 S
• SMILES: S(=O)(=O)(c1n2c(C(=c3[n](ccc3)[B]2(F)F)c2c(cc(cc2C)C)C)cc1)c1ccccc1
• Title of publication: Direct sulfonylation of BODIPY dyes with sodium sulfinates through oxidative radical hydrogen substitution at the α-position.
• Authors of publication: Lv, Fan; Guo, Xing; Wu, Hao; Li, Heng; Tang, Bing; Yu, Changjiang; Hao, Erhong; Jiao, Lijuan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 99
• Pages of publication: 15577 - 15580
• a: 8.7927 ± 0.0004 Å
• b: 13.0246 ± 0.0005 Å
• c: 19.6787 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2253.63 ± 0.17 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No