Information card for entry 4030436

Structure parameters

• Formula: C19 H18 B F2 N3 O2
• Calculated formula: C19 H18 B F2 N3 O2
• SMILES: F[B]1(F)[n]2c(cc(c2=C(c2n1c(cc2C)C)c1ccc(N(=O)=O)cc1)C)C
• Title of publication: Efficient deprotection of F-BODIPY derivatives: removal of BF2 using Brønsted acids.
• Authors of publication: Yu, Mingfeng; Wong, Joseph K.-H.; Tang, Cyril; Turner, Peter; Todd, Matthew H.; Rutledge, Peter J.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2015
• Journal volume: 11
• Pages of publication: 37 - 41
• a: 30.367 ± 0.003 Å
• b: 11.8122 ± 0.0009 Å
• c: 19.5189 ± 0.0016 Å
• α: 90°
• β: 96.413 ± 0.002°
• γ: 90°
• Cell volume: 6957.6 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0551
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.464
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No