Information card for entry 1549357

Structure parameters

• Formula: C37 H54 Ir N P2
• Calculated formula: C37 H54 Ir N P2
• SMILES: [IrH]12([P](Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(c1ccccc1)C#Cc1ccccc1
• Title of publication: Formal oxidative addition of a C-H bond by a 16e iridium(i) complex involves metal-ligand cooperation.
• Authors of publication: Kumar, Amit; Feller, Moran; Ben-David, Yehoshoa; Diskin-Posner, Yael; Milstein, David
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 42
• Pages of publication: 5365 - 5368
• a: 9.1192 ± 0.0004 Å
• b: 10.6683 ± 0.0005 Å
• c: 17.8231 ± 0.0005 Å
• α: 93.18 ± 0.003°
• β: 92.823 ± 0.003°
• γ: 95.767 ± 0.004°
• Cell volume: 1719.89 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No