Information card for entry 1502606

Structure parameters

• Common name: H_BF2
• Formula: C13 H11 B F2 N2 O
• Calculated formula: C13 H11 B F2 N2 O
• SMILES: [n]12cc(ncc1C=C(O[B]2(F)F)c1ccccc1)C
• Title of publication: Synthesis and fluorescence properties of novel pyrazine-boron complexes bearing a β-iminoketone ligand.
• Authors of publication: Kubota, Yasuhiro; Hara, Hiroshi; Tanaka, Syunki; Funabiki, Kazumasa; Matsui, Masaki
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 6544 - 6547
• a: 7.141 ± 0.004 Å
• b: 7.661 ± 0.004 Å
• c: 22.911 ± 0.011 Å
• α: 99.035 ± 0.012°
• β: 92.721 ± 0.015°
• γ: 94.612 ± 0.013°
• Cell volume: 1231.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No