Information card for entry 1503173

Structure parameters

• Common name: pyridoCF3BF2
• Chemical name: trifluoromethylpyridomethene
• Formula: C13 H7 B F5 N3
• Calculated formula: C13 H7 B F5 N3
• SMILES: F[B]1(F)n2c(=C(c3[n]1cc(C(F)(F)F)cc3)C#N)cccc2
• Title of publication: Synthesis and fluorescence properties of a pyridomethene-BF2 complex.
• Authors of publication: Kubota, Yasuhiro; Tsuzuki, Toshihiro; Funabiki, Kazumasa; Ebihara, Masahiro; Matsui, Masaki
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 18
• Pages of publication: 4010 - 4013
• a: 8.39 ± 0.004 Å
• b: 28.706 ± 0.012 Å
• c: 20.46 ± 0.009 Å
• α: 90°
• β: 93.631 ± 0.006°
• γ: 90°
• Cell volume: 4918 ± 4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2027
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No