Information card for entry 1569049

Structure parameters

• Formula: C28 H63 B N3 Na O Si3
• Calculated formula: C28 H63 B N3 Na O Si3
• Title of publication: Sodium mediated deprotonative borylation of arenes using sterically demanding B(CH₂SiMe₃)₃: unlocking polybasic behaviour and competing lateral borane sodiation.
• Authors of publication: Tortajada, Andreu; Bole, Leonie J.; Mu, Manting; Stanford, Martin; Peñas-Defrutos, Marconi N; García-Melchor, Max; Hevia, Eva
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 6538 - 6545
• a: 10.1108 ± 0.0001 Å
• b: 34.6407 ± 0.0002 Å
• c: 11.5453 ± 0.0001 Å
• α: 90°
• β: 112.005 ± 0.001°
• γ: 90°
• Cell volume: 3749.11 ± 0.06 ų
• Cell temperature: 173.01 ± 0.1 K
• Ambient diffraction temperature: 173.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No