Information card for entry 1503174

Structure parameters

• Common name: pyridomethene BF2 complex
• Formula: C12 H8 B F2 N3
• Calculated formula: C12 H8 B F2 N3
• SMILES: [n]12c(cccc1)C(C#N)=c1n(cccc1)[B]2(F)F
• 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: 6.855 ± 0.002 Å
• b: 18.051 ± 0.004 Å
• c: 17.675 ± 0.003 Å
• α: 90°
• β: 100.818 ± 0.01°
• γ: 90°
• Cell volume: 2148.2 ± 0.9 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: 0.1696
• Residual factor for significantly intense reflections: 0.1661
• Weighted residual factors for significantly intense reflections: 0.3985
• Weighted residual factors for all reflections included in the refinement: 0.4001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No