Information card for entry 1508825

Structure parameters

• Formula: C17 H11 B Br F2 N O
• Calculated formula: C17 H11 B Br F2 N O
• SMILES: Brc1ccc(C2=Cc3[n]([B](F)(F)O2)c2ccccc2cc3)cc1
• 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: 8.2591 ± 0.0001 Å
• b: 12.7538 ± 0.0002 Å
• c: 14.1802 ± 0.0002 Å
• α: 90°
• β: 105.367 ± 0.002°
• γ: 90°
• Cell volume: 1440.27 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.0275
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No