Information card for entry 4129335

Structure parameters

• Formula: C16 H10 B Cl F N O3
• Calculated formula: C16 H10 B Cl F N O3
• SMILES: Clc1ccc(C(=O)[B]2(F)[O]=n3c4c(O2)cccc4ccc3)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: 7.4065 ± 0.0015 Å
• b: 8.0566 ± 0.0017 Å
• c: 13.665 ± 0.003 Å
• α: 75.314 ± 0.004°
• β: 82.752 ± 0.003°
• γ: 63.733 ± 0.004°
• Cell volume: 707.2 ± 0.3 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: 0.1035
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No