Information card for entry 4069077

Structure parameters

• Formula: C48 H62 Cl Ir N4
• Calculated formula: C48 H60 Cl Ir N4
• SMILES: [Ir](Cl)(=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)=C1N(C=CN1c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)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: 13.7695 ± 0.0002 Å
• b: 15.5245 ± 0.0002 Å
• c: 20.7361 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4432.64 ± 0.1 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: 0.0393
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for all reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No