Information card for entry 4066125

Structure parameters

• Formula: C42 H40 Cl5 Ir N5
• Calculated formula: C42 H40 Cl5 Ir N5
• SMILES: [Ir]12(Cl)([N]#CC)=C3N(c4ccccc4N3c3cccc(c13)N1c3ccccc3N(C=21)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Iridium Complexes of CCC-Pincer N-Heterocyclic Carbene Ligands: Synthesis and Catalytic C−H Functionalization
• Authors of publication: Chianese, Anthony R.; Mo, Allen; Lampland, Nicole L.; Swartz, Raymond L.; Bremer, Paul T.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 13
• Pages of publication: 3019
• a: 12.818 ± 0.0003 Å
• b: 7.93105 ± 0.00016 Å
• c: 39.8998 ± 0.0011 Å
• α: 90°
• β: 94.406 ± 0.002°
• γ: 90°
• Cell volume: 4044.23 ± 0.17 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0328
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No