Information card for entry 7151768

Structure parameters

• Formula: C25 H21 B F2 N4 O7 S
• Calculated formula: C25 H21 B F2 N4 O7 S
• SMILES: S(=O)(=O)(Oc1c(C2=c3[n]([B](n4c2c(C)cc4C)(F)F)c(C)cc3C)cccc1)c1c(N(=O)=O)cc(N(=O)=O)cc1
• 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: 8.9837 ± 0.0005 Å
• b: 16.6227 ± 0.001 Å
• c: 17.0722 ± 0.0009 Å
• α: 95.666 ± 0.004°
• β: 95.646 ± 0.004°
• γ: 94.209 ± 0.004°
• Cell volume: 2515.8 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1097
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1913
• 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