Information card for entry 7247543

Structure parameters

• Chemical name: 1,1-dimethyl-4-cyano-7-fluoro-3-hydroxybenzo[c][1,2,3]siloxaborole
• Formula: C9 H9 B F N O2 Si
• Calculated formula: C9 H9 B F N O2 Si
• 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: 9.9043 ± 0.0004 Å
• b: 9.509 ± 0.0003 Å
• c: 12.4382 ± 0.0005 Å
• α: 90°
• β: 108.389 ± 0.005°
• γ: 90°
• Cell volume: 1111.61 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No