Information card for entry 4070291

Structure parameters

• Common name: 3a
• Formula: C26 H28 Cl Fe Ir N2
• Calculated formula: C26 H28 Cl Fe Ir N2
• SMILES: [Ir]123(Cl)(=C4N(c5c(N4C)cccc5)[c]45[cH]6[Fe]789%10%11%124([cH]6[cH]7[cH]58)[cH]4[cH]%12[cH]%11[cH]%10[cH]94)[CH]4CC[CH]1=[CH]2CC[CH]3=4
• Title of publication: Redox-Active N-Heterocyclic Carbenes: Design, Synthesis, and Evaluation of Their Electronic Properties
• Authors of publication: Rosen, Evelyn L.; Varnado, C. Daniel; Tennyson, Andrew G.; Khramov, Dimitri M.; Kamplain, Justin W.; Sung, Daphne H.; Cresswell, Philip T.; Lynch, Vincent M.; Bielawski, Christopher W.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 23
• Pages of publication: 6695
• a: 10.5057 ± 0.0007 Å
• b: 12.0673 ± 0.0007 Å
• c: 18.0463 ± 0.001 Å
• α: 92.81 ± 0.002°
• β: 90.445 ± 0.002°
• γ: 95.642 ± 0.002°
• Cell volume: 2273.8 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.0679
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No