Information card for entry 7247557

Structure parameters

• Chemical name: 1,1-dimethyl-6,7-difluoro-2,1,3-benzoxasilaborol-3(1H)-ol
• Formula: C8 H9 B F2 O2 Si
• Calculated formula: C8 H9 B F2 O2 Si
• SMILES: [Si]1(OB(O)c2c1c(F)c(F)cc2)(C)C
• Title of publication: Exploring the effect of substitution patterns on the symmetry of hydrogen-bonded supramolecular motifs in functionalized benzosiloxaboroles
• Authors of publication: Durka, Krzysztof; Zuba, Adam; Marek-Urban, Paulina H.; Nowicki, Krzysztof; Drapała, Jakub; Woźniak, Krzysztof; Luliński, Sergiusz
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 45
• Pages of publication: 6329 - 6342
• a: 14.4016 ± 0.0009 Å
• b: 8.5877 ± 0.0003 Å
• c: 25.338 ± 0.002 Å
• α: 90°
• β: 95.665 ± 0.009°
• γ: 90°
• Cell volume: 3118.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0448
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No