Information card for entry 7111554

Structure parameters

• Formula: C28 H44 Ir N O P2
• Calculated formula: C28 H44 Ir N O P2
• SMILES: [IrH]12([P](c3c(N2c2c([P]1(C(C)C)C(C)C)cc(cc2)C)ccc(c3)C)(C(C)C)C(C)C)(C#[O])C
• Title of publication: Decarbonylation of ethanol to methane, carbon monoxide and hydrogen by a [PNP]Ir complex
• Authors of publication: Melnick, Jonathan G.; Radosevich, Alexander T.; Villagrán, Dino; Nocera, Daniel G.
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 1
• Pages of publication: 79 - 81
• a: 8.3135 ± 0.0008 Å
• b: 9.806 ± 0.001 Å
• c: 17.8528 ± 0.0017 Å
• α: 84.829 ± 0.002°
• β: 83.244 ± 0.002°
• γ: 75.962 ± 0.002°
• Cell volume: 1399.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No