Information card for entry 7001995

Structure parameters

• Formula: C21 H27 B F4 N2 O
• Calculated formula: C21 H27 B F4 N2 O
• SMILES: C1=[N+](CCCCN1c1c(cc(cc1C)C)C)c1c(cccc1)OC.[B](F)(F)(F)[F-]
• Title of publication: Expanded ring and functionalised expanded ring N-heterocyclic carbenes as ligands in catalysis
• Authors of publication: Binobaid, Abeer; Iglesias, Manuel; Beetstra, Dirk J.; Kariuki, Benson; Dervisi, Athanasia; Fallis, Ian A.; Cavell, Kingsley J.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 7099
• a: 8.978 ± 0.001 Å
• b: 16.022 ± 0.001 Å
• c: 14.812 ± 0.001 Å
• α: 90°
• β: 104.31 ± 0.02°
• γ: 90°
• Cell volume: 2064.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1727
• Residual factor for significantly intense reflections: 0.127
• Weighted residual factors for significantly intense reflections: 0.3184
• Weighted residual factors for all reflections included in the refinement: 0.3471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No