Information card for entry 4069078

Structure parameters

• Formula: C42 H48 Cl Ir N4
• Calculated formula: C42 H48 Cl Ir N4
• SMILES: [IrH]1(Cl)(=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)=C2N(C=CN2c2c(cc(cc2C1)C)C)c1c(cc(cc1C)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: 16.0552 ± 0.0004 Å
• b: 12.3306 ± 0.0004 Å
• c: 20.765 ± 0.0006 Å
• α: 90°
• β: 104.249 ± 0.0008°
• γ: 90°
• Cell volume: 3984.4 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for all reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0315
• Weighted residual factors for all reflections included in the refinement: 0.0315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0678
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No