Information card for entry 4070287

Structure parameters

• Common name: 2b
• Formula: C29 H22 Cl Fe2 Ir N2 O2
• Calculated formula: C29 H22 Cl Fe2 Ir N2 O2
• 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 ± 0.0001 Å
• b: 18.513 ± 0.0003 Å
• c: 17.991 ± 0.0003 Å
• α: 90°
• β: 91.83 ± 0.001°
• γ: 90°
• Cell volume: 2472.43 ± 0.07 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No