Information card for entry 4069517

Structure parameters

• Formula: C28 H25 As Cl2 I Ir N O2
• Calculated formula: C28 H25 As Cl2 I Ir N O2
• SMILES: [Ir]1(I)(Cl)(Cl)([O]=CN(C=1)C)C#[O].[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Competitive Activation of a Methyl C−H Bond of Dimethylformamide at an Iridium Center
• Authors of publication: Scott, Valerie J.; Henling, Lawrence M.; Day, Michael W.; Bercaw, John E.; Labinger, Jay A.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 14
• Pages of publication: 4229
• a: 10.0906 ± 0.0003 Å
• b: 10.4936 ± 0.0003 Å
• c: 14.0657 ± 0.0004 Å
• α: 90.084 ± 0.001°
• β: 107.549 ± 0.001°
• γ: 94.286 ± 0.001°
• Cell volume: 1415.63 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.404
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No