Information card for entry 4069079

Structure parameters

• Formula: C43 H65 Cl2 Ir N2
• Calculated formula: C43 H65 Cl2 Ir N2
• SMILES: [Ir]12(Cl)(Cl)([CH]3=[CH]1CCCCCC3)[CH]1=[CH]2CCCCCC1.n1(c[n+](c2c(C(C)C)cccc2C(C)C)cc1)c1c(C(C)C)cccc1C(C)C
• Title of publication: Sterically Encumbered Iridium Bis(N-heterocyclic carbene) Systems: Multiple C−H Activation Processes and Isomeric Normal/Abnormal Carbene Complexes
• Authors of publication: Tang, Christina Y.; Smith, William; Vidovic, Dragoslav; Thompson, Amber L.; Chaplin, Adrian B.; Aldridge, Simon
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 10
• Pages of publication: 3059
• a: 14.7619 ± 0.0002 Å
• b: 15.3868 ± 0.0002 Å
• c: 18.6971 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4246.83 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for all reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No