Information card for entry 4087604

Structure parameters

• Chemical name: [IrCp*PO(OEt)2NC8H9][BArCl4]
• Formula: C46 H46 B Cl8 Ir N O3 P
• Calculated formula: C46 H46 B Cl8 Ir N O3 P
• SMILES: Clc1cc(cc(Cl)c1)[B-](c1cc(Cl)cc(Cl)c1)(c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1.[c]12([c]3([c]4([c]5([c]1(C)[Ir]12345[O]=P(N1c1c(cccc1C)C)(OCC)OCC)C)C)C)C
• Title of publication: Reactivity of an Unsaturated Iridium(III) Phosphoramidate Complex, [Cp*Ir{κ2-N,O}][BArF4]
• Authors of publication: Drover, Marcus W.; Johnson, Heather C.; Schafer, Laurel L.; Love, Jennifer A.; Weller, Andrew S.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 15
• Pages of publication: 3849
• a: 13.3463 ± 0.0001 Å
• b: 20.8617 ± 0.0002 Å
• c: 17.8625 ± 0.0002 Å
• α: 90°
• β: 94.8267 ± 0.0004°
• γ: 90°
• Cell volume: 4955.76 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for all reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No