Information card for entry 7247558

Structure parameters

• Chemical name: 1,1-dimethyl-7-iodo-2,1,3-benzoxasilaborol-3(1H)-ol
• Formula: C8 H10 B I O2 Si
• Calculated formula: C8 H10 B I O2 Si
• SMILES: Ic1c2[Si](OB(O)c2ccc1)(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: 6.6288 ± 0.0002 Å
• b: 11.6079 ± 0.0004 Å
• c: 29.9883 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2307.49 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No