Information card for entry 1502609

Structure parameters

• Common name: NMe2_BF2
• Formula: C15 H16 B F2 N3 O
• Calculated formula: C15 H16 B F2 N3 O
• SMILES: [n]12cc(ncc1C=C(O[B]2(F)F)c1ccc(N(C)C)cc1)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: 7.632 ± 0.003 Å
• b: 11.523 ± 0.005 Å
• c: 16.749 ± 0.008 Å
• α: 90°
• β: 98.856 ± 0.006°
• γ: 90°
• Cell volume: 1455.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1839
• Residual factor for significantly intense reflections: 0.1153
• Weighted residual factors for significantly intense reflections: 0.2703
• Weighted residual factors for all reflections included in the refinement: 0.2966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.44
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No