Information card for entry 4071879

Structure parameters

• Common name: Compound-6
• Chemical name: 1,8-Diazabicyclo[5.4.0]-7-undecenium 3,4-benzo-1,2,5-oxasilaboratacyclopentene
• Formula: C35 H49 B N2 O Si
• Calculated formula: C37 H52 B N2 O1.5 Si
• SMILES: [Si]1(O[B](c2c1cccc2)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C)C.N12CCCCCC1=[NH+]CCC2.O1CCCC1
• Title of publication: Intramolecular Reaction of Silanol and Triarylborane: Boron−Aryl Bond Cleavage and Formation of a Si−O−B Heterocyle
• Authors of publication: Kawachi, Atsushi; Zaima, Masatoshi; Yamamoto, Yohsuke
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 18
• Pages of publication: 4691
• a: 18.704 ± 0.0002 Å
• b: 17.323 ± 0.0003 Å
• c: 21.582 ± 0.0002 Å
• α: 90°
• β: 94.347 ± 0.001°
• γ: 90°
• Cell volume: 6972.65 ± 0.16 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.081
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.2012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No