Information card for entry 4070296

Structure parameters

• Common name: 6b
• Formula: C34 H33 Cl Ir N2 O4
• Calculated formula: C31 H26 Cl Ir N2 O4
• SMILES: [Ir](Cl)(=C1N(C2C(=O)c3ccccc3C(=O)C=2N1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(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: 7.427 ± 0.0003 Å
• b: 11.512 ± 0.0005 Å
• c: 19.968 ± 0.001 Å
• α: 78.022 ± 0.002°
• β: 86.983 ± 0.002°
• γ: 75.369 ± 0.002°
• Cell volume: 1615.93 ± 0.13 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: 0.0305
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No