Information card for entry 7122786

Structure parameters

• Formula: C39 H46 F3 Ir O3 P2 S
• Calculated formula: C39 H46 F3 Ir O3 P2 S
• Title of publication: Conversion of Methane to Ethylene Using an Ir Complex and Phosphorus Ylide as a Methylene Transfer Reagent
• Authors of publication: Zatsepin, Pavel; Ahn, Seihwan; Pudasaini, Bimal; Gau, Michael; Baik, Mu-Hyun; Mindiola, Daniel J.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 10.6431 ± 0.0004 Å
• b: 18.1825 ± 0.0007 Å
• c: 19.2066 ± 0.0008 Å
• α: 87.071 ± 0.002°
• β: 79.14 ± 0.002°
• γ: 84.124 ± 0.002°
• Cell volume: 3629.2 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No