Information card for entry 4077837

Structure parameters

• Formula: C34 H40 I2 Ir N5
• Calculated formula: C34 H40 I2 Ir N5
• SMILES: [Ir]12(I)(I)(=C3N(C=CN3C34CC5CC(C3)CC(C4)C5)c3c2c(ccc3)n2c[n+](cc12)C12CC3CC(C1)CC(C2)C3)[N]#CC
• Title of publication: N-Heterocyclic Dicarbene Iridium(III) Pincer Complexes Featuring Mixed NHC/Abnormal NHC Ligands and Their Applications in the Transfer Dehydrogenation of Cyclooctane
• Authors of publication: Zuo, Weiwei; Braunstein, Pierre
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2606
• a: 8.865 ± 0.006 Å
• b: 14.884 ± 0.007 Å
• c: 15.122 ± 0.007 Å
• α: 92.39 ± 0.03°
• β: 100.23 ± 0.04°
• γ: 101.12 ± 0.04°
• Cell volume: 1920.7 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1125
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No