Information card for entry 7001986

Structure parameters

• Formula: C20 H25 Br N2 O
• Calculated formula: C20 H25 Br N2 O
• SMILES: C1N(CCC[N+]=1c1c(cc(cc1C)C)C)c1c(cccc1)OC.[Br-]
• 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: 8.1173 ± 0.0001 Å
• b: 16.0772 ± 0.0003 Å
• c: 14.261 ± 0.0003 Å
• α: 90°
• β: 99.706 ± 0.001°
• γ: 90°
• Cell volume: 1834.47 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0566
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No