Information card for entry 4112293

Structure parameters

• Formula: C6 H6 I4 Ir2 O4
• Calculated formula: C6 H6 I4 Ir2 O4
• SMILES: C([Ir]1(C#[O])(C)(I)[I][Ir](C#[O])(C#[O])(C)(I)[I]1)#[O]
• Title of publication: Promotion of Iridium-Catalyzed Methanol Carbonylation: Mechanistic Studies of the Cativa Process
• Authors of publication: Anthony Haynes; Peter M. Maitlis; George E. Morris; Glenn J. Sunley; Harry Adams; Peter W. Badger; Craig M. Bowers; David B. Cook; Paul I. P. Elliott; Talit Ghaffar; Helena Green; Tim R. Griffin; Marc Payne; Jean M. Pearson; Michael J. Taylor; Paul W. Vickers; Rob J. Watt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 2847 - 2861
• a: 6.693 ± 0.002 Å
• b: 7.705 ± 0.001 Å
• c: 8.731 ± 0.002 Å
• α: 103.18 ± 0.02°
• β: 111.12 ± 0.02°
• γ: 90.38 ± 0.02°
• Cell volume: 406.99 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0567
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections: 0.1585
• Weighted residual factors for significantly intense reflections: 0.1557
• Goodness-of-fit parameter for all reflections: 1.083
• Goodness-of-fit parameter for significantly intense reflections: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No