Information card for entry 7027754

Structure parameters

• Chemical name: [1,2-Bis(methoxycarbonyl)vinyl-C,O-][2-(diphenylphosphanyl)phenylamido-N,P]- methoxycarbonyl(triphenylphosphane)iridium(III)
• Formula: C44 H40 Ir N O6 P2
• Calculated formula: C44 H40 Ir N O6 P2
• SMILES: [Ir]12([P](c3c(N1)cccc3)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([O]=C(C=C2C(=O)OC)OC)C(=O)OC
• Title of publication: Rhodium and iridium complexes with 2-(diphenylphosphanyl)anilido ligands: reactions with phenylacetylene and dimethyl acetylenedicarboxylate †
• Authors of publication: Dahlenburg, Lutz; Herbst, Konrad
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 22
• Pages of publication: 3935
• a: 13.32 ± 0.001 Å
• b: 18.325 ± 0.009 Å
• c: 16.197 ± 0.001 Å
• α: 90°
• β: 98.093 ± 0.007°
• γ: 90°
• Cell volume: 3914 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0918
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No