Information card for entry 4102643

Structure parameters

• Common name: H2Ir(OC6F5)(P(CH2Ad)(i-Pr)2)2
• Formula: C40 H64 F5 Ir O P2
• Calculated formula: C40 H64 F5 Ir O P2
• SMILES: C(C12CC3CC(C1)CC(C3)C2)[P](C(C)C)(C(C)C)[IrH2](Oc1c(c(c(c(c1F)F)F)F)F)[P](CC12CC3CC(C1)CC(C2)C3)(C(C)C)C(C)C
• Title of publication: Four-Coordinate Iridium(I) Monohydrides: Reversible Dinitrogen Binding, Bond Activations, and Deprotonations
• Authors of publication: Matthew D. Millard; Curtis E. Moore; Arnold L. Rheingold; Joshua S. Figueroa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 8921 - 8923
• a: 10.332 ± 0.001 Å
• b: 13.264 ± 0.0012 Å
• c: 16.494 ± 0.0017 Å
• α: 104.808 ± 0.001°
• β: 93.177 ± 0.001°
• γ: 110.705 ± 0.001°
• Cell volume: 2017.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0331
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No