Information card for entry 7053717

Structure parameters

• Formula: C17 H22 Cl2 F6 Ir N2 P
• Calculated formula: C17 H22 Cl2 F6 Ir N2 P
• SMILES: [Ir]1234567(=C8N(C(Cl)=C(Cl)N8C[CH]3=[CH2]4)C[CH]1=[CH2]2)[CH]1=[CH]5CC[CH]6=[CH]7CC1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Alkenyl-functionalized NHC iridium-based catalysts for hydrosilylation
• Authors of publication: Zanardi, Alessandro; Peris, Eduardo; Mata, Jose A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 120
• a: 15.29 ± 0.0011 Å
• b: 10.7009 ± 0.0008 Å
• c: 12.7347 ± 0.001 Å
• α: 90°
• β: 96.789 ± 0.002°
• γ: 90°
• Cell volume: 2069 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.075
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoK\α
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No