Information card for entry 4323846

Structure parameters

• Common name: Cp*Ir(dab)
• Formula: C28 H35 Ir N2
• Calculated formula: C28 H35 Ir N2
• SMILES: [Ir]12345([N](c6c(C)cccc6C)=CC=[N]1c1c(C)cccc1C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Cp*Ir(dab) (dab = 1,4-Bis(2,6-dimethylphenyl)-1,4-diazabutadiene): A Coordinatively Unsaturated Six-π-Electron Metallaheteroaromatic Compound?
• Authors of publication: Stefan Greulich; Wolfgang Kaim; Andreas F. Stange; Hermann Stoll; Jan Fiedler; Stanislav Záliš
• Journal of publication: Inorganic Chemistry
• Year of publication: 1996
• Journal volume: 35
• Pages of publication: 3998 - 4002
• a: 8.484 ± 0.002 Å
• b: 14.535 ± 0.003 Å
• c: 20.956 ± 0.004 Å
• α: 90°
• β: 98.88 ± 0.03°
• γ: 90°
• Cell volume: 2553.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0687
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections: 0.159
• Weighted residual factors for significantly intense reflections: 0.1479
• Goodness-of-fit parameter for all reflections: 1.329
• Goodness-of-fit parameter for significantly intense reflections: 1.359
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No