Information card for entry 7001991

Structure parameters

• Formula: C33 H46 Cl Ir N2 O2
• Calculated formula: C33 H46 Cl Ir N2 O2
• SMILES: C1(N(CCCCN1c1c(cc(cc1C)C)C)c1c(cccc1)OC)=[Ir]123([CH]4=[CH]3CC[CH]2=[CH]1CC4)Cl.C1CCCO1
• 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: 9.5131 ± 0.0002 Å
• b: 11.5515 ± 0.0002 Å
• c: 14.2948 ± 0.0002 Å
• α: 80.869 ± 0.001°
• β: 82.88 ± 0.001°
• γ: 82.044 ± 0.001°
• Cell volume: 1527.65 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No