Information card for entry 7247546

Structure parameters

• Chemical name: 1,1-dimethyl-6-cyano-3-hydroxybenzo[c][1,2,3]siloxaborole
• Formula: C9 H10 B N O2 Si
• Calculated formula: C9 H10 B 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: 13.6654 ± 0.0006 Å
• b: 18.404 ± 0.0007 Å
• c: 8.4758 ± 0.0003 Å
• α: 90°
• β: 96.021 ± 0.004°
• γ: 90°
• Cell volume: 2119.89 ± 0.15 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No