Information card for entry 7154548

Structure parameters

• Formula: C31 H25 B F2 N5 O8 S
• Calculated formula: C31 H24 B F2 N5 O8 S
• SMILES: S(=O)(=O)(Oc1c(C2=c3[n](c(c4ccccc4)cc3)[B](F)(F)n3c2ccc3N2CCOCC2)cccc1)c1c(N(=O)=O)cc(N(=O)=O)cc1
• Title of publication: Lysosome targeting fluorescence probe for imaging intracellular thiols.
• Authors of publication: Kand, Dnyaneshwar; Saha, Tanmoy; Lahiri, Mayurika; Talukdar, Pinaki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 30
• Pages of publication: 8163 - 8168
• a: 17.4761 ± 0.0005 Å
• b: 8.0976 ± 0.0002 Å
• c: 22.1564 ± 0.0007 Å
• α: 90°
• β: 111.715 ± 0.001°
• γ: 90°
• Cell volume: 2912.95 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0448
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No