Information card for entry 4083551

Structure parameters

• Common name: ae resting state
• Formula: C68 H61 Ir O8 P2
• Calculated formula: C68 H61 Ir O8 P2
• Title of publication: Iridium Models of Rhodium Intermediates in Hydroformylation Catalysis: Isolation and Molecular Structures of Fluxional ae and ee Isomers
• Authors of publication: Abkai, Golnar; Schmidt, Sebastian; Rosendahl, Tobias; Rominger, Frank; Hofmann, Peter
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 12
• Pages of publication: 3212
• a: 11.4608 ± 0.0008 Å
• b: 15.0988 ± 0.0011 Å
• c: 18.7293 ± 0.0014 Å
• α: 67.531 ± 0.001°
• β: 76.095 ± 0.001°
• γ: 77.868 ± 0.001°
• Cell volume: 2881.8 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No