Information card for entry 7010511

Structure parameters

• Chemical name: 2-chloro-2-{tris-(tert-butyl)phosphino}-1,3,2-benzodioxaborole
• Formula: C18 H31 B Cl O2 P
• Calculated formula: C18 H31 B Cl O2 P
• SMILES: [P]([B]1(Cl)Oc2c(O1)cccc2)(C(C)(C)C)(C(C)(C)C)C(C)(C)C
• Title of publication: Phosphine promoted substituent redistribution reactions of B-chlorocatechol borane: molecular structures of ClBcat, BrBcat and L·ClBcat (cat = 1,2-O2C6H4; L = PMe3, PEt3, PBut3, PCy3, NEt3)†
• Authors of publication: Coapes, R. Benjamin; Souza, Fabio E. S.; Fox, Mark A.; Batsanov, Andrei S.; Goeta, Andrés E.; Yufit, Dimitrii S.; Leech, Michael A.; Howard, Judith A. K.; Scott, Andrew J.; Clegg, William; Marder, Todd B.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 8
• Pages of publication: 1201
• a: 16.664 ± 0.001 Å
• b: 13.455 ± 0.005 Å
• c: 8.546 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1916.1 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No