Information card for entry 7002253

Structure parameters

• Formula: C23 H47 F4 Ir N2 P2
• Calculated formula: C23 H47 F4 Ir N2 P2
• SMILES: C(C)(C)[P](C(C)C)(C(C)C)[IrH2](c1c(c(nc(c1F)F)F)F)([NH3])[P](C(C)C)(C(C)C)C(C)C
• 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: 8.7052 ± 0.0014 Å
• b: 10.2909 ± 0.0019 Å
• c: 16.232 ± 0.003 Å
• α: 75.886 ± 0.015°
• β: 86.624 ± 0.014°
• γ: 73.932 ± 0.013°
• Cell volume: 1355.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0222
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No