Information card for entry 4129337

Structure parameters

• Formula: C21 H15 B F N O2
• Calculated formula: C21 H15 B F N O2
• SMILES: F[B]1(Oc2c3c(ccc4c3[n]1ccc4)ccc2)C(=O)c1ccc(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: 8.0588 ± 0.001 Å
• b: 10.1037 ± 0.0013 Å
• c: 10.6276 ± 0.0012 Å
• α: 74.904 ± 0.005°
• β: 88.49 ± 0.005°
• γ: 74.088 ± 0.005°
• Cell volume: 802.52 ± 0.17 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0721
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No