Information card for entry 4075338

Structure parameters

• Formula: C24 H31 Cl3 Ir N4 O Si
• Calculated formula: C24 H31 Cl3 Ir N4 O Si
• SMILES: [Ir]1(Cl)([Si](C)(C)c2ccccc2)(c2n(c(Cl)c(Cl)n2=Cc2[n]1cccc2)CCCC)[N]#CC.CO
• Title of publication: Electrospray Ionization Mass Spectrometry Studies on the Mechanism of Hydrosilylation of Terminal Alkynes Using an N-Heterocyclic Carbene Complex of Iridium, Allow Detection/Characterization of All Reaction Intermediates⊥
• Authors of publication: Vicent, Cristian; Viciano, Mónica; Mas-Marzá, Elena; Sanaú, Mercedes; Peris, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 15
• Pages of publication: 3713
• a: 11.221 ± 0.007 Å
• b: 12.706 ± 0.008 Å
• c: 13.236 ± 0.008 Å
• α: 117.98 ± 0.13°
• β: 97.6 ± 0.14°
• γ: 105.83 ± 0.14°
• Cell volume: 1526 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No