Information card for entry 4314147

Structure parameters

• Formula: C38 H31 I3 Ir N O2 P2
• Calculated formula: C38 H31 I3 Ir N O2 P2
• SMILES: [IrH](I)(I)(I)(C#[O])C#[O].N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Isolation and Structural Characterization of Anionic and Neutral Compounds Resulting from the Oxidative Addition of HI or CH~3~I to [IrI~2~(CO)~2~]^-^
• Authors of publication: Samuel Gautron; Robert Giordano; Carole Le Berre; Joël Jaud; Jean-Claude Daran; Philippe Serp; Philippe Kalck
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5523 - 5530
• a: 9.3661 ± 0.0003 Å
• b: 16.4735 ± 0.0006 Å
• c: 25.2247 ± 0.0005 Å
• α: 90 ± 0.001°
• β: 94.713 ± 0.002°
• γ: 90 ± 0.002°
• Cell volume: 3878.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0822
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 0.802
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No