Information card for entry 7010508

Structure parameters

• Chemical name: 2-bromo-1,3,2-benzodioxaborole
• Formula: C6 H4 B Br O2
• Calculated formula: C6 H4 B Br O2
• SMILES: B1(Oc2c(O1)cccc2)Br
• 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: 10.725 ± 0.0004 Å
• b: 10.0682 ± 0.0004 Å
• c: 7.2078 ± 0.0003 Å
• α: 90°
• β: 119.53 ± 0.01°
• γ: 90°
• Cell volume: 677.2 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No