Information card for entry 4070284

Structure parameters

• Common name: 1a
• Formula: C31 H32 Cl Fe2 Ir N2
• Calculated formula: C31 H32 Cl Fe2 Ir N2
• SMILES: [Ir]123(Cl)(=C4N(C=CN4[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)[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]4=[CH]1CC[CH]2=[CH]3CC4
• 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: 7.569 ± 0.0003 Å
• b: 18.8851 ± 0.0009 Å
• c: 18.0949 ± 0.0012 Å
• α: 90°
• β: 96.052 ± 0.002°
• γ: 90°
• Cell volume: 2572.1 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0904
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No