Information card for entry 4069074

Structure parameters

• Formula: C58 H84 Cl Ir N4 O
• Calculated formula: C58 H84 Cl Ir N4 O
• SMILES: [Ir]1(Cl)(=C2N(c3c(C(C)C)cccc3C(C)C)C=CN2c2c(cccc2C(C)C)C(C)C)(=C2N(c3c(C(C)C)cccc3C(C)C)C=CN2c2c(cccc2C(C)C)C(C)C)[H][H]1.O(CC)CC
• 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: 12.8945 ± 0.0001 Å
• b: 20.4003 ± 0.0002 Å
• c: 21.273 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5595.9 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0553
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No