Information card for entry 1552892

Structure parameters

• Formula: C10 H7 B F2 N2 O S
• Calculated formula: C10 H7 B F2 N2 O S
• SMILES: c1sc(cc1)C1=Nc2cccc[n]2[B](F)(F)O1
• Title of publication: Blue fluorescence from N,O-coordinated BF2 complexes having aromatic chromophores in solution and solid state
• Authors of publication: Yamaji, Minoru; Tomonari, Kazuhiro; Ikuma, Keisuke; Goto, Kenta; Tani, Fumito; Okamoto, Hideki
• Journal of publication: Photochemical & Photobiological Sciences
• Year of publication: 2019
• a: 15.855 ± 0.005 Å
• b: 13.112 ± 0.004 Å
• c: 4.9675 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1032.7 ± 0.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No