Information card for entry 4072312

Structure parameters

• Formula: C27.67 H28 Br F6 Ir N2.33 Sb
• Calculated formula: C27.6667 H28 Br F6 Ir N2.33333 Sb
• SMILES: [IrH]1234(Br)([CH]5=[CH]1CC[CH]2=[CH]3CC5)c1c2c(ccc3ccc[n]4c23)cc[n+]1Cc1ccccc1.CC#N.F[Sb](F)(F)(F)(F)[F-]
• Title of publication: Pyridine-Based N-Heterocyclic Carbene Hydride Complexes of Iridium via C−H Activation
• Authors of publication: Song, Guoyong; Zhang, Yao; Su, Yan; Deng, Weiqiao; Han, Keli; Li, Xingwei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 23
• Pages of publication: 6193
• a: 13.0166 ± 0.0004 Å
• b: 13.5422 ± 0.0004 Å
• c: 24.0445 ± 0.0007 Å
• α: 85.127 ± 0.001°
• β: 82.979 ± 0.002°
• γ: 87.956 ± 0.001°
• Cell volume: 4190 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No