Information card for entry 4129339

Structure parameters

• Formula: C25 H18 B Br F N O2
• Calculated formula: C25 H18 B Br F N O2
• SMILES: Brc1ccc([N]2[B](F)(Oc3ccc4ccccc4c3C=2)C(=O)c2ccc(cc2)C)cc1
• Title of publication: Synthesis of chemically and configurationally stable monofluoro acylboronates: effect of ligand structure on their formation, properties, and reactivities.
• Authors of publication: Noda, Hidetoshi; Bode, Jeffrey W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 11
• Pages of publication: 3958 - 3966
• a: 8.991 ± 0.003 Å
• b: 11.016 ± 0.003 Å
• c: 11.145 ± 0.003 Å
• α: 81.671 ± 0.011°
• β: 81.588 ± 0.012°
• γ: 68.426 ± 0.01°
• Cell volume: 1010.5 ± 0.5 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No