Information card for entry 4122732

Structure parameters

• Common name: Complex 1
• Formula: C23 H39 Cl Ir N O5 P
• Calculated formula: C23 H39 Cl Ir N O5 P
• SMILES: [Ir]123([P](Oc4c2c(C[N]23CCOCCOCCOCC[O]1CC2)ccc4)(C(C)C)C(C)C)Cl
• Title of publication: Cation-Modulated Reactivity of Iridium Hydride Pincer-Crown Ether Complexes.
• Authors of publication: Kita, Matthew R.; Miller, Alexander J. M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 41
• Pages of publication: 14519
• a: 10.5376 ± 0.0004 Å
• b: 11.9462 ± 0.0005 Å
• c: 12.0486 ± 0.0005 Å
• α: 93.522 ± 0.002°
• β: 113.425 ± 0.002°
• γ: 94.009 ± 0.002°
• Cell volume: 1381.71 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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 all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No