Information card for entry 7010509

Structure parameters

• Chemical name: 2-chloro-2-(trimethylphosphino)-1,3,2-benzodioxaborole
• Formula: C9 H13 B Cl O2 P
• Calculated formula: C9 H13 B Cl O2 P
• SMILES: O1[B](Oc2c1cccc2)(Cl)[P](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: 12.2244 ± 0.001 Å
• b: 16.3667 ± 0.0014 Å
• c: 12.7944 ± 0.0011 Å
• α: 90°
• β: 117.195 ± 0.002°
• γ: 90°
• Cell volume: 2276.8 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for all reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.0799
• Goodness-of-fit parameter for all reflections: 1.11
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No