Information card for entry 7001985

Structure parameters

• Formula: C19 H23 I N2 O2
• Calculated formula: C19 H23 I N2 O2
• SMILES: c1cc(c(cc1)[N+]1=CN(CCCC1)c1c(cccc1)OC)OC.[I-]
• 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: 7.89 ± 0.0001 Å
• b: 10.21 ± 0.0002 Å
• c: 12.903 ± 0.0003 Å
• α: 106.168 ± 0.001°
• β: 94.478 ± 0.001°
• γ: 104.885 ± 0.001°
• Cell volume: 952.2 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0538
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No