Information card for entry 7038787

Structure parameters

• Formula: C47 H44 Ir N O P2
• Calculated formula: C47 H44 Ir N O P2
• SMILES: [IrH]123([P](c4c(C2(c2c(cccc2)[P]3(c2ccccc2)c2ccccc2)c2[n]1cccc2)cccc4)(c1ccccc1)c1ccccc1)COC(C)(C)C
• 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: 17.28 ± 0.003 Å
• b: 14.146 ± 0.002 Å
• c: 18.792 ± 0.003 Å
• α: 90°
• β: 104.829 ± 0.002°
• γ: 90°
• Cell volume: 4440.6 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No