Information card for entry 4063904

Structure parameters

• Formula: C25 H26 Cl Ir N2
• Calculated formula: C25 H26 Cl Ir N2
• SMILES: [Ir]12345(Cl)([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)=C1N(C=CN1c1ccccc1)c1c5cccc1
• Title of publication: An Iridium(IV) Species, [Cp*Ir(NHC)Cl]+, Related to a Water-Oxidation Catalyst
• Authors of publication: Brewster, Timothy P.; Blakemore, James D.; Schley, Nathan D.; Incarvito, Christopher D.; Hazari, Nilay; Brudvig, Gary W.; Crabtree, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 965
• a: 8.5206 ± 0.001 Å
• b: 10.4823 ± 0.0012 Å
• c: 23.856 ± 0.003 Å
• α: 90°
• β: 96.247 ± 0.003°
• γ: 90°
• Cell volume: 2118.1 ± 0.4 ų
• Cell temperature: 223.1 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 significantly intense reflections: 0.0429
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No