Information card for entry 4066415

Structure parameters

• Formula: C40 H43 Cl4 F6 Ir N2 O4 P2
• Calculated formula: C40 H43 Cl4 F6 Ir N2 O4 P2
• SMILES: [Ir]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)(=C4NC5=C(N4C)cc(c(c5)C(=O)OC)C(=O)OC)[CH]4=[CH]1CC[CH]2=[CH]3CC4.ClCCl.ClCCl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Acyl Protection Strategy for Synthesis of a Protic NHC Complex via N-Acyl Methanolysis†
• Authors of publication: Dobereiner, Graham E.; Chamberlin, Catherine A.; Schley, Nathan D.; Crabtree, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5728
• a: 10.244 ± 0.002 Å
• b: 11.162 ± 0.003 Å
• c: 19.742 ± 0.004 Å
• α: 81.933 ± 0.005°
• β: 82.01 ± 0.005°
• γ: 81.307 ± 0.005°
• Cell volume: 2193.3 ± 0.9 ų
• Cell temperature: 223.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No