Information card for entry 7247563

Structure parameters

• Chemical name: 1,1,6,6-tetramethyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c][1,2,5]oxasilaborol-3(1H)-ol
• Formula: C11 H15 B O4 Si
• Calculated formula: C11 H15 B O4 Si
• SMILES: [Si]1(OB(O)c2cc3c(OC(O3)(C)C)cc12)(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: 11.1355 ± 0.0012 Å
• b: 10.6673 ± 0.0003 Å
• c: 12.051 ± 0.003 Å
• α: 90°
• β: 112.31 ± 0.03°
• γ: 90°
• Cell volume: 1324.3 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.0556
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No