Information card for entry 4104566

Structure parameters

• Common name: EJK-I-18
• Chemical name: EJK-I-18
• Formula: C27 H44 Ir N O2 P2
• Calculated formula: C27 H44 Ir N O2 P2
• SMILES: [Ir]12([P](Oc3[n]2c(O[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C)c1ccccc1
• Title of publication: Investigations of Iridium-Mediated Reversible C-H Bond Cleavage: Characterization of a 16-Electron Iridium(III) Methyl Hydride Complex
• Authors of publication: Wesley H. Bernskoetter; Susan Kloek Hanson; Sara K. Buzak; Zoe Davis; Peter S. White; Rodney Swartz; Karen I. Goldberg; Maurice Brookhart
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 8603 - 8613
• a: 8.3103 ± 0.0004 Å
• b: 10.6257 ± 0.0008 Å
• c: 17.3126 ± 0.0014 Å
• α: 92.182 ± 0.006°
• β: 98.874 ± 0.006°
• γ: 110.226 ± 0.002°
• Cell volume: 1410.41 ± 0.17 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.1908
• Weighted residual factors for all reflections included in the refinement: 0.2107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No