Information card for entry 7002255

Structure parameters

• Formula: C26 H41 F4 Ir N3 O4 P
• Calculated formula: C26 H40 F4 Ir N3 O4 P
• SMILES: C(C)(C)[P](C(C)C)(C(C)C)[Ir](c1c(c(F)nc(c1F)F)F)(/C(=C/C(=O)OC)C(=O)OC)([NH3])[NH3].c1ccccc1
• Title of publication: Activation of ethylene and ammonia at iridium: C‒H versus N‒H oxidative addition
• Authors of publication: Salomon, Marcel Ahijado; Jungton, Ann-Katrin; Braun, Thomas
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 37
• Pages of publication: 7669 - 7677
• a: 10.714 ± 0.0003 Å
• b: 13.1461 ± 0.0003 Å
• c: 21.3446 ± 0.0005 Å
• α: 90°
• β: 93.574 ± 0.002°
• γ: 90°
• Cell volume: 3000.48 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1059
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No