Information card for entry 4066414

Structure parameters

• Formula: C27 H28 Cl Ir N2 O5
• Calculated formula: C27 H28 Cl Ir N2 O5
• SMILES: [Ir]123(Cl)(=C4N(C(=O)c5ccccc5)c5c(N4C)cc(c(c5)C(=O)OC)C(=O)OC)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• 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: 24.6931 ± 0.0019 Å
• b: 11.4909 ± 0.0009 Å
• c: 17.7679 ± 0.0014 Å
• α: 90°
• β: 92.3027 ± 0.0019°
• γ: 90°
• Cell volume: 5037.5 ± 0.7 ų
• Cell temperature: 223.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No