Information card for entry 7026135

Structure parameters

• Formula: C81 H90 Cl Ir O6 P6
• Calculated formula: C81 H90 Cl Ir O6 P6
• Title of publication: An iridium-mediated C-H activation/CO2-carboxylation reaction of 1,1-bisdiphenylphosphinomethane.
• Authors of publication: Langer, Jens; Fabra, María José; García-Orduña, Pilar; Lahoz, Fernando J.; Görls, Helmar; Oro, Luis A.; Westerhausen, Matthias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 33
• Pages of publication: 7813 - 7821
• a: 20.9095 ± 0.0003 Å
• b: 13.8595 ± 0.0002 Å
• c: 27.8469 ± 0.0005 Å
• α: 90°
• β: 111.662 ± 0.001°
• γ: 90°
• Cell volume: 7500 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No