Information card for entry 7001984

Structure parameters

• Formula: C18 H23 Br N2 O3
• Calculated formula: C18 H23 Br N2 O3
• SMILES: C1=[N+](CCCN1c1c(cccc1)OC)c1c(cccc1)OC.O.[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: 7.5016 ± 0.0001 Å
• b: 10.2088 ± 0.0002 Å
• c: 13.3104 ± 0.0003 Å
• α: 71.692 ± 0.001°
• β: 82.826 ± 0.001°
• γ: 74.207 ± 0.001°
• Cell volume: 930.35 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No