Information card for entry 1502247

Structure parameters

• Chemical name: 2,2-difluoro-3-(4-methoxyphenyl)-2H-benzo[e][1,3,2] oxazaborinin-3-ium-2-uide
• Formula: C14 H12 B F2 N O2
• Calculated formula: C14 H12 B F2 N O2
• SMILES: F[B]1(F)Oc2c(C=[N]1c1ccc(OC)cc1)cccc2
• Title of publication: Facile synthesis of highly fluorescent Boranil complexes.
• Authors of publication: Frath, Denis; Azizi, Sébastien; Ulrich, Gilles; Retailleau, Pascal; Ziessel, Raymond
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 13
• Pages of publication: 3414 - 3417
• a: 18.698 ± 0.003 Å
• b: 6.3535 ± 0.0004 Å
• c: 13.0976 ± 0.0017 Å
• α: 90°
• β: 123.74 ± 0.009°
• γ: 90°
• Cell volume: 1293.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1443
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.2289
• Weighted residual factors for all reflections included in the refinement: 0.2804
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No