Information card for entry 4331812

Structure parameters

• Formula: C24 H28 B F4 Ir N2 O2
• Calculated formula: C24 H28 B F4 Ir N2 O2
• SMILES: [Ir]12([OH2])([OH2])([N](c3ccccc3)=Cc3c(cc(c(c23)C=[N]1c1ccccc1)C)C)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: 26.002 ± 0.0006 Å
• b: 11.7258 ± 0.0003 Å
• c: 16.4472 ± 0.0004 Å
• α: 90°
• β: 100.461 ± 0.002°
• γ: 90°
• Cell volume: 4931.3 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No