Information card for entry 4302622

Structure parameters

• Formula: C40 H35 Ir N4 O
• Calculated formula: C36 H27 Ir N4
• SMILES: [Ir]123([n]4ccccc4c4c2cccc4)([n]2ccccc2c2ccccc32)=C2N(c3ccccc3N2c2c1cccc2)C
• Title of publication: Bimetallic N-Heterocyclic Carbene-Iridium Complexes: Investigating Metal-Metal and Metal-Ligand Communication via Electrochemistry and Phosphorescence Spectroscopy
• Authors of publication: Andrew G. Tennyson; Evelyn L. Rosen; Mary S. Collins; Vincent M. Lynch; Christopher W. Bielawski
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 6924 - 6933
• a: 15.785 ± 0.0008 Å
• b: 9.231 ± 0.0004 Å
• c: 22.277 ± 0.0012 Å
• α: 90°
• β: 96.359 ± 0.002°
• γ: 90°
• Cell volume: 3226 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0898
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No