Information card for entry 1545666

Structure parameters

• Common name: p-xyBF2
• Formula: C17 H15 B F2 O2
• Calculated formula: C17 H15 B F2 O2
• SMILES: c1(C2=[O][B](OC(=C2)c2cc(ccc2C)C)(F)F)ccccc1
• Title of publication: Cooperative Effects of o- and m-Methyl Groups on the Intramolecular Charge-Transfer Emission Properties of Dibenzoylmethanatoboron Difluorides
• Authors of publication: Tanaka, Mirai; Muraoka, Shunsuke; Matsui, Yasunori; Ohta, Eisuke; Ogaki, Takuya; Mizuno, Kazuhiko; Ikeda, Hiroshi
• Journal of publication: Photochem. Photobiol. Sci.
• Year of publication: 2017
• a: 14.2946 ± 0.0013 Å
• b: 14.013 ± 0.001 Å
• c: 15.2327 ± 0.0011 Å
• α: 90°
• β: 104.76 ± 0.003°
• γ: 90°
• Cell volume: 2950.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.126
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No