Information card for entry 7227540

Structure parameters

• Formula: C15 H15 B F2 N2 O
• Calculated formula: C15 H15 B F2 N2 O
• SMILES: F[B]1(F)OC(=Cc2[n]1cccc2)c1ccc(N(C)C)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: 31.155 ± 0.006 Å
• b: 7.7105 ± 0.0015 Å
• c: 11.419 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2743.1 ± 0.9 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No