Information card for entry 7119563

Structure parameters

• Formula: C46 H38 Cl Ir O2 P2
• Calculated formula: C46 H38 Cl Ir O2 P2
• SMILES: [Ir]1(=C2OCc3c2c([P]1(c1ccccc1)c1ccccc1)ccc3)(Cl)[P](c1c2COCc2ccc1)(c1ccccc1)c1ccccc1.c1ccccc1
• Title of publication: Reversible alkoxycarbene formation by C-H activation of ethers via discrete, isolable intermediates.
• Authors of publication: Zhang, Yuanyuan; Schley, Nathan D.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 2130 - 2133
• a: 8.41924 ± 0.00008 Å
• b: 18.7237 ± 0.0002 Å
• c: 24.1937 ± 0.0002 Å
• α: 90°
• β: 97.6709 ± 0.0009°
• γ: 90°
• Cell volume: 3779.75 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0329
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No