Information card for entry 7227539

Structure parameters

• Formula: C14 H12 B F2 N O2
• Calculated formula: C14 H12 B F2 N O2
• SMILES: F[B]1(F)OC(=Cc2[n]1cccc2)c1ccc(OC)cc1
• Title of publication: Two-photon absorption of BF2-carrying compounds: insights from theory and experiment.
• Authors of publication: Bednarska, Joanna; Zaleśny, Robert; Wielgus, Małgorzata; Jędrzejewska, Beata; Puttreddy, Rakesh; Rissanen, Kari; Bartkowiak, Wojciech; Ågren, Hans; Ośmiałowski, Borys
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 5705 - 5708
• a: 15.2729 ± 0.0008 Å
• b: 6.9098 ± 0.0004 Å
• c: 23.4483 ± 0.0011 Å
• α: 90°
• β: 91.266 ± 0.004°
• γ: 90°
• Cell volume: 2474 ± 0.2 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.103
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2297
• Weighted residual factors for all reflections included in the refinement: 0.2377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No