Information card for entry 7053715

Structure parameters

• Formula: C21 H32 Cl Ir N2
• Calculated formula: C21 H32 Cl Ir N2
• SMILES: [Ir]123(=C4N(C=CN4CCCC=C)CCCC=C)(Cl)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• 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: 12.0233 ± 0.0011 Å
• b: 13.974 ± 0.0014 Å
• c: 14.7666 ± 0.0015 Å
• α: 64.168 ± 0.002°
• β: 85.56 ± 0.003°
• γ: 89.213 ± 0.002°
• Cell volume: 2225.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0897
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoK\α
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No