Information card for entry 7248646

Structure parameters

• Chemical name: 4-(7-Fluoro-3-hydroxy-1,1-dimethyl-1,3-dihydrobenzo[c][1,2,5]oxasilaborol-6-yl)-1H-1,2,3-triazol-3-ium 4-chlorophenylsulfonate
• Formula: C16 H16 B Cl F N3 O5 S Si
• Calculated formula: C16 H16 B Cl F N3 O5 S Si
• Title of publication: Ethynyl-substituted benzosiloxaboroles: the role of C(π)⋯B interactions in their crystal packing and use in Cu(i)-catalyzed 1,3-dipolar cycloaddition
• Authors of publication: Pacholak, P.; Durka, K.; Woźniak, K.; Krajewska, J.; Laudy, A. E.; Luliński, S.
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 16069 - 16082
• a: 15.7378 ± 0.0004 Å
• b: 5.9671 ± 0.0001 Å
• c: 21.2618 ± 0.0005 Å
• α: 90°
• β: 97.318 ± 0.002°
• γ: 90°
• Cell volume: 1980.41 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No