Information card for entry 4331811

Structure parameters

• Formula: C28 H30 B F4 Ir N4
• Calculated formula: C28 H30 B F4 Ir N4
• SMILES: [Ir]12([N]#CC)([N]#CC)([N](=Cc3c(cc(c(c23)C=[N]1c1ccccc1)C)C)c1ccccc1)CC.[B](F)(F)(F)[F-]
• 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: 8.9633 ± 0.0002 Å
• b: 11.9394 ± 0.0002 Å
• c: 12.6935 ± 0.0002 Å
• α: 82.383 ± 0.001°
• β: 84.252 ± 0.001°
• γ: 85.714 ± 0.001°
• Cell volume: 1337.05 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No