Information card for entry 4023711

Structure parameters

• Chemical name: 3-cyano-2-trimethylsilylphenylboronic acid
• Formula: C10 H14 B N O2 Si
• Calculated formula: C10 H14 B N O2 Si
• SMILES: B(O)(O)c1c([Si](C)(C)C)c(C#N)ccc1
• Title of publication: Selective Generation of Lithiated Benzonitriles: the Importance of Reaction Conditions
• Authors of publication: Sergiusz Luliński; Katarzyna Zajac
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7785 - 7788
• a: 23.951 ± 0.005 Å
• b: 8.5113 ± 0.0017 Å
• c: 23.986 ± 0.013 Å
• α: 90°
• β: 91.92 ± 0.03°
• γ: 90°
• Cell volume: 4887 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No