Information card for entry 7212901

Structure parameters

• Common name: 3,5-diflurophenyl tert-butyl boronic azaester
• Chemical name: 6-tert-butyl-2-(3',5'-difluorophenyl)-(N-B)-1,3,6,2-dioxazaborocan
• Formula: C14 H20 B F2 N O2
• Calculated formula: C14 H20 B F2 N O2
• SMILES: [N]12(C(C)(C)C)CCO[B]2(OCC1)c1cc(F)cc(c1)F
• Title of publication: On the nature of the B...N interaction and the conformational flexibility of arylboronic azaesters.
• Authors of publication: Durka, Krzysztof; Kamiński, Radosław; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 40
• Pages of publication: 13126 - 13136
• a: 6.6681 ± 0.0002 Å
• b: 21.4324 ± 0.0006 Å
• c: 9.898 ± 0.0003 Å
• α: 90°
• β: 102.551 ± 0.002°
• γ: 90°
• Cell volume: 1380.75 ± 0.07 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No