Information card for entry 1545665

Structure parameters

• Common name: o-tol
• Formula: C16 H13 B F2 O2
• Calculated formula: C16 H13 B F2 O2
• SMILES: [O]1=C(C=C(O[B]1(F)F)c1c(cccc1)C)c1ccccc1
• 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: 8.2331 ± 0.0006 Å
• b: 13.1144 ± 0.001 Å
• c: 25.5836 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2762.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1237
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.2059
• Weighted residual factors for all reflections included in the refinement: 0.2586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No