Information card for entry 4075339

Structure parameters

• Formula: C21 H27 Cl3 Ir N3
• Calculated formula: C21 H27 Cl3 Ir N3
• SMILES: [Ir]123(Cl)(=C4N(C(Cl)=C(N4Cc4ncccc4)Cl)CCCC)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• 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: 10.3548 ± 0.0009 Å
• b: 10.57 ± 0.0009 Å
• c: 11.0764 ± 0.001 Å
• α: 100.971 ± 0.002°
• β: 92.398 ± 0.002°
• γ: 108.656 ± 0.002°
• Cell volume: 1120.73 ± 0.17 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0659
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No