Information card for entry 4082289

Structure parameters

• Formula: C25 H37 Cl Ir O2 P3
• Calculated formula: C25 H37 Cl Ir O2 P3
• SMILES: c12ccccc1[P](C(C)C)(C(C)C)[IrH]1(C#[O])(P2(=O)c2ccccc2[P]1(C(C)C)C(C)C)Cl
• Title of publication: Combined Experimental/Computational Study of Iridium and Palladium Hydride PP(O)P Pincer Complexes
• Authors of publication: Martin, Carmen; Mallet-Ladeira, Sonia; Miqueu, Karinne; Bouhadir, Ghenwa; Bourissou, Didier
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 2
• Pages of publication: 571
• a: 13.0118 ± 0.0008 Å
• b: 13.8569 ± 0.0008 Å
• c: 15.1758 ± 0.001 Å
• α: 90°
• β: 94.793 ± 0.003°
• γ: 90°
• Cell volume: 2726.7 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No