Information card for entry 7103391

Structure parameters

• Formula: C60 H62 Cl Ir O5 P4
• Calculated formula: C60 H62 Cl Ir O5 P4
• SMILES: [IrH]12(Cl)([P](=C([P]1(c1ccccc1)c1ccccc1)C(=O)O)(c1ccccc1)c1ccccc1)[P](C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C)C.O=C(C)C.O=C(C)C
• Title of publication: A C-H activation-CO(2)-carboxylation reaction sequence mediated by an 'Iridium(dppm)' species. Formation of the anionic ligand (Ph(2)P)(2)C-COOH.
• Authors of publication: Langer, Jens; Fabra, María José; García-Orduña, Pilar; Lahoz, Fernando J; Oro, Luis A
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 39
• Pages of publication: 4822 - 4824
• a: 12.3699 ± 0.0012 Å
• b: 13.1164 ± 0.0013 Å
• c: 17.4537 ± 0.0017 Å
• α: 83.76 ± 0.002°
• β: 79.883 ± 0.002°
• γ: 79.48 ± 0.002°
• Cell volume: 2732.3 ± 0.5 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: 0.0422
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No