Information card for entry 4069076

Structure parameters

• Formula: C59.75 H79.8 Cl1.1 Ir N4
• Calculated formula: C59.75 H79.8 Cl1.1 Ir N4
• SMILES: [IrH2](Cl)(=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C)c1n(c2c(C(C)C)cccc2C(C)C)c[n+](c1)c1c(cccc1C(C)C)C(C)C.ClCCl
• 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: 12.9004 ± 0.0002 Å
• b: 14.9966 ± 0.0002 Å
• c: 15.5908 ± 0.0002 Å
• α: 81.5077 ± 0.0008°
• β: 82.6998 ± 0.0008°
• γ: 78.0607 ± 0.0006°
• Cell volume: 2904.07 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for all reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0329
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No