Information card for entry 7038788

Structure parameters

• Formula: C54 H46 Ir N O P2
• Calculated formula: C54 H46 Ir N O P2
• Title of publication: C-H activation of ethers by pyridine tethered PCsp3P-type iridium complexes.
• Authors of publication: Cui, Peng; Babbini, Dominic C.; Iluc, Vlad M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 24
• Pages of publication: 10007 - 10016
• a: 10.4635 ± 0.001 Å
• b: 13.3359 ± 0.0012 Å
• c: 15.8836 ± 0.0015 Å
• α: 77.71 ± 0.002°
• β: 80.875 ± 0.003°
• γ: 85.402 ± 0.002°
• Cell volume: 2135.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0635
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No