Information card for entry 4074918

Structure parameters

• Formula: C17 H25 Cl F6 Ir N4 P
• Calculated formula: C17 H25 Cl F6 Ir N4 P
• SMILES: [IrH]1234(Cl)([CH]5=[CH]1CC[CH]3=[CH]4CC5)=C1N(CN3C=2N(C)C=C3)C=CN1C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: C‒H Oxidative Addition of Bisimidazolium Salts to Iridium and Rhodium Complexes, and N-Heterocyclic Carbene Generation. A Combined Experimental and Theoretical Study
• Authors of publication: Viciano, Mónica; Poyatos, Macarena; Sanaú, Mercedes; Peris, Eduardo; Rossin, Andrea; Ujaque, Gregori; Lledós, Agustí
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 5
• Pages of publication: 1120 - 1134
• a: 14.0793 ± 0.0006 Å
• b: 11.4229 ± 0.0005 Å
• c: 14.1805 ± 0.0006 Å
• α: 90°
• β: 109.372 ± 0.001°
• γ: 90°
• Cell volume: 2151.48 ± 0.16 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0572
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No