Information card for entry 7038785

Structure parameters

• Formula: C50 H44 Ir N P2
• Calculated formula: C50 H44 Ir N P2
• SMILES: [Ir]12345([CH]6=[CH]1CC[CH]2=[CH]3CC6)[P](c1c(cccc1)C4(c1ccccn1)c1c(cccc1)[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 9.9433 ± 0.0004 Å
• b: 24.041 ± 0.0009 Å
• c: 15.8819 ± 0.0006 Å
• α: 90°
• β: 91.8887 ± 0.0014°
• γ: 90°
• Cell volume: 3794.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0175
• Residual factor for significantly intense reflections: 0.0149
• Weighted residual factors for significantly intense reflections: 0.0326
• Weighted residual factors for all reflections included in the refinement: 0.0332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No