Information card for entry 4078942

Structure parameters

• Formula: C23 H30 I3 Ir N7 Pd
• Calculated formula: C23 H30 I3 Ir N7 Pd
• SMILES: [Ir]123(I)(=C4N(C5N6C(=[Pd](I)(I)=C7N(C=5N4C)C=CN7C)N(C=C6)C)C)[CH]4=[CH]1CC[CH]3=[C]2C=C4.N#CC
• Title of publication: Y-Shaped Tris-N-Heterocyclic-Carbene Ligand for the Preparation of Multifunctional Catalysts of Iridium, Rhodium, and Palladium
• Authors of publication: Gonell, Sergio; Poyatos, Macarena; Mata, José A.; Peris, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 15
• Pages of publication: 5606
• a: 13.274 ± 0.0005 Å
• b: 16.7105 ± 0.0004 Å
• c: 14.4848 ± 0.0005 Å
• α: 90°
• β: 108.107 ± 0.004°
• γ: 90°
• Cell volume: 3053.84 ± 0.19 ų
• Cell temperature: 199.95 ± 0.1 K
• Ambient diffraction temperature: 199.95 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No