Information card for entry 4330325

Structure parameters

• Formula: C44 H41 Cl4 Ir N2 O2 P2
• Calculated formula: C44 H41 Cl4 Ir N2 O2 P2
• SMILES: [IrH2]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)OC(=O)Nc2[n]1cccc2.ClCCl.ClCCl
• Title of publication: Mild, Reversible Reaction of Iridium(III) Amido Complexes with Carbon Dioxide
• Authors of publication: Graham E. Dobereiner; Jianguo Wu; Michael G. Manas; Nathan D. Schley; Michael K. Takase; Robert H. Crabtree; Nilay Hazari; Feliu Maseras; Ainara Nova
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 9683 - 9693
• a: 11.729 ± 0.004 Å
• b: 12.9 ± 0.005 Å
• c: 15.653 ± 0.006 Å
• α: 96.745 ± 0.009°
• β: 101.43 ± 0.008°
• γ: 109.434 ± 0.008°
• Cell volume: 2145.6 ± 1.4 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No