Information card for entry 4074224

Structure parameters

• Formula: C20 H34 Cl2 Ir N3
• Calculated formula: C22 H34 Cl2 Ir N3
• SMILES: [Ir]1234(Cl)(Cl)(=C5N(C(=C(N5C)C)C)C)[c]5(CCN(C)C)[c]1([c]2([c]3([c]45C)C)C)C.Cc1ccccc1
• Title of publication: Synthesis of New Iridium N-Heterocyclic Carbene Complexes Bearing a Functionalized Cp* Ligand and Their High Catalytic Activities in the Oppenauer-Type Oxidation of Alcohol
• Authors of publication: Hanasaka, Fumihiro; Fujita, Ken-ichi; Yamaguchi, Ryohei
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 19
• Pages of publication: 4643
• a: 15.718 ± 0.002 Å
• b: 18.68 ± 0.002 Å
• c: 8.5179 ± 0.0007 Å
• α: 92.017 ± 0.007°
• β: 94.372 ± 0.009°
• γ: 100.092 ± 0.009°
• Cell volume: 2452.1 ± 0.5 ų
• Cell temperature: 296.1 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 significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.798
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No