Information card for entry 1508830

Structure parameters

• Formula: C17 H12 B F2 N O
• Calculated formula: C17 H12 B F2 N O
• SMILES: F[B]1(F)OC(=Cc2[n]1c1ccccc1cc2)c1ccccc1
• Title of publication: Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study.
• Authors of publication: Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 1
• Pages of publication: 252 - 256
• a: 7.67122 ± 0.00013 Å
• b: 11.9542 ± 0.0002 Å
• c: 14.336 ± 0.0003 Å
• α: 90°
• β: 95.657 ± 0.007°
• γ: 90°
• Cell volume: 1308.26 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No