Information card for entry 7151767

Structure parameters

• Formula: C25 H21 B F2 N4 O7 S
• Calculated formula: C25 H21 B F2 N4 O7 S
• SMILES: S(=O)(=O)(Oc1ccc(C2=c3[n](c(cc3C)C)[B](F)(n3c2c(cc3C)C)F)cc1)c1c(cc(N(=O)=O)cc1)N(=O)=O
• Title of publication: Highly selective fluorescent OFF-ON thiol probes based on dyads of BODIPY and potent intramolecular electron sink 2,4-dinitrobenzenesulfonyl subunits.
• Authors of publication: Guo, Huimin; Jing, Yingying; Yuan, Xiaolin; Ji, Shaomin; Zhao, Jianzhang; Li, Xiaohuan; Kan, Yanyan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 3844 - 3853
• a: 16.6953 ± 0.0006 Å
• b: 17.6555 ± 0.0007 Å
• c: 17.3203 ± 0.0006 Å
• α: 90°
• β: 96.247 ± 0.002°
• γ: 90°
• Cell volume: 5075.1 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0904
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No