Information card for entry 4087820

Structure parameters

• Formula: C44 H59 Cl Ir N2 O
• Calculated formula: C44 H59 Cl Ir N2 O
• SMILES: [Ir]12345(Cl)(Oc6c(N7C=1N(c1c7cc(c(c1)C)C)Cc1c(cc(C(C)C)cc1C(C)C)C(C)C)cccc6)[c]1([c]2([c]3([c]5([c]41C)C)C)C)C.C(CCCC)C
• Title of publication: A New Phenoxide Chelated IrIII N-Heterocyclic Carbene Complex and Its Application in Reductive Amination Reactions
• Authors of publication: Gülcemal, Derya; Gülcemal, Süleyman; Robertson, Craig M.; Xiao, Jianliang
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 4394
• a: 18.4042 ± 0.0002 Å
• b: 14.33389 ± 0.00019 Å
• c: 30.2111 ± 0.0005 Å
• α: 90°
• β: 98.0981 ± 0.0014°
• γ: 90°
• Cell volume: 7890.33 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No