Information card for entry 1569054

Structure parameters

• Formula: C31 H59 B N3 Na O2 Si2
• Calculated formula: C30.673 H58.346 B N3 Na O1.673 Si2
• 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: 11.6411 ± 0.0001 Å
• b: 18.6662 ± 0.0001 Å
• c: 33.6871 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7320.04 ± 0.09 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No