Information card for entry 7107998

Structure parameters

• Formula: C31 H29 B F2 N2 O4 S3
• Calculated formula: C31 H29 B F2 N2 O4 S3
• SMILES: [B]1(F)(F)[n]2c(cc(c2=C(c2n1c(cc2C)C)c1c(sc(S(=O)(=O)c2ccc(cc2)C)c1)S(=O)(=O)c1ccc(cc1)C)C)C
• Title of publication: Novel sulphur-rich BODIPY systems that enable stepwise fluorescent O-atom turn-on and H2O2 neuronal system probing
• Authors of publication: Atul P. Singh; Kang Mun Lee; Dhiraj P. Murale; Taehong Jun; Hyunjeong Liew; Yoo-Hun Suh; David G. Churchill
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7298
• a: 38.241 ± 0.009 Å
• b: 7.6428 ± 0.0018 Å
• c: 25.192 ± 0.007 Å
• α: 90°
• β: 121.4 ± 0.02°
• γ: 90°
• Cell volume: 6285 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No