Information card for entry 7004247

Structure parameters

• Common name: JL_15A batch 2
• Formula: C21 H20 B3 F2 N O3
• Calculated formula: C21 H20 B3 F2 N O3
• SMILES: c12ccccc1C[N](C)(C)[B]12OB(c2ccc(cc2)F)OB(c2ccc(cc2)F)O1
• Title of publication: Hetero-arylboroxines: the first rational synthesis, X-ray crystallographic and computational analysis
• Authors of publication: Iovine, Peter M.; Gyselbrecht, Charles R.; Perttu, Emily K.; Klick, Cole; Neuwelt, Alexander; Loera, Jason; DiPasquale, Antonio G.; Rheingold, Arnold L.; Kua, Jeremy
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 29
• Pages of publication: 3791 - 3794
• a: 11.542 ± 0.001 Å
• b: 18.935 ± 0.0015 Å
• c: 19.687 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4302.5 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No