Information card for entry 4331809

Structure parameters

• Formula: C26 H27 Ir N2 O2
• Calculated formula: C26 H27 Ir N2 O2
• SMILES: [Ir]123([O]=C(O1)C)([N](c1ccccc1)=Cc1c3c(c(cc1C)C)C=[N]2c1ccccc1)CC
• Title of publication: Synthesis, Structure, and Reactivity of Iridium(III) Complexes Containing a 4,6-Dimethyl-1,3-benzenediphenylimine Pincer Ligand
• Authors of publication: Leah A. Wingard; Mathew C. Finniss; Michael Norris; Peter S. White; Maurice Brookhart; Joseph L. Templeton
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 515 - 526
• a: 10.3583 ± 0.0002 Å
• b: 10.4763 ± 0.0002 Å
• c: 12.0455 ± 0.0003 Å
• α: 73.823 ± 0.001°
• β: 83.534 ± 0.001°
• γ: 62.683 ± 0.001°
• Cell volume: 1115.21 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.031
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No