Information card for entry 4069072

Structure parameters

• Formula: C54 H70 Cl Ir N4
• Calculated formula: C54 H70 Cl Ir N4
• SMILES: [Ir]12(Cl)(=C3N(C=CN3c3c([C]1(=[CH2]2)C)cccc3C(C)C)c1c(C(C)C)cccc1C(C)C)=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(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: 11.9455 ± 0.0001 Å
• b: 14.0235 ± 0.0002 Å
• c: 17.5834 ± 0.0002 Å
• α: 111.924 ± 0.0005°
• β: 90.1622 ± 0.0005°
• γ: 98.7584 ± 0.0006°
• Cell volume: 2694.93 ± 0.06 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: 0.0434
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for all reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No