Information card for entry 4331808

Structure parameters

• Formula: C42 H39 Cl Ir N2 P
• Calculated formula: C42 H39 Cl Ir N2 P
• SMILES: [Ir]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([N](c3ccccc3)=Cc3c2c(c(cc3C)C)C=[N]1c1ccccc1)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: 11.7273 ± 0.0003 Å
• b: 16.9263 ± 0.0004 Å
• c: 17.7219 ± 0.0004 Å
• α: 90°
• β: 95.452 ± 0.001°
• γ: 90°
• Cell volume: 3501.88 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No