Information card for entry 4076466

Structure parameters

• Formula: C18 H31 Al B Cl4 O2 P
• Calculated formula: C18 H31 Al B Cl4 O2 P
• SMILES: B1(Oc2c(O1)cccc2)[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.Cl[Al](Cl)(Cl)[Cl-]
• Title of publication: Reactivity of Lewis Acid Activated Diaza- and Dithiaboroles in Electrophilic Arene Borylation
• Authors of publication: Solomon, S. A.; Del Grosso, A.; Clark, E. R.; Bagutski, V.; McDouall, J. J. W.; Ingleson, M. J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1908
• a: 12.3046 ± 0.0005 Å
• b: 11.8986 ± 0.0005 Å
• c: 16.7732 ± 0.0007 Å
• α: 90°
• β: 102.448 ± 0.004°
• γ: 90°
• Cell volume: 2397.99 ± 0.18 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: 0.0644
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No