Information card for entry 1508828

Structure parameters

• Formula: C18 H11 B F5 N O
• Calculated formula: C18 H11 B F5 N O
• SMILES: F[B]1(F)OC(=Cc2[n]1c1ccccc1cc2)c1ccc(cc1)C(F)(F)F
• 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: 7.7839 ± 0.0005 Å
• b: 8.172 ± 0.0004 Å
• c: 12.735 ± 0.0007 Å
• α: 77.081 ± 0.004°
• β: 80.031 ± 0.005°
• γ: 76.88 ± 0.005°
• Cell volume: 762.54 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No