Information card for entry 4070294

Structure parameters

• Common name: 5b
• Formula: C21 H26 Cl Fe Ir N2 O2
• Calculated formula: C21 H26 Cl Fe Ir N2 O2
• SMILES: [Ir](=C1N(CC(C)C)[c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2(N1CC(C)C)[cH]7[cH]8[cH]9[cH]%102)(Cl)(C#[O])C#[O]
• 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: 9.061 ± 0.0003 Å
• b: 18.2868 ± 0.0009 Å
• c: 13.86 ± 0.0006 Å
• α: 90°
• β: 107.941 ± 0.002°
• γ: 90°
• Cell volume: 2184.88 ± 0.16 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.0246
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No