Information card for entry 4070924

Structure parameters

• Formula: C26 H32 Cl F6 Ir N2 P2
• Calculated formula: C26 H32 Cl F6 Ir N2 P2
• SMILES: [IrH]1234([CH]5=[CH]1CC[CH]2=[CH]3CC5)(c1cn(C)c[n+]1CC[P]4(c1ccccc1)c1ccccc1)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Iridium Abnormal N-Heterocyclic Carbene Hydrides via Highly Selective C−H Activation
• Authors of publication: Song, Guoyong; Wang, Xinjiao; Li, Yongxin; Li, Xingwei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 6
• Pages of publication: 1187
• a: 12.5058 ± 0.0004 Å
• b: 7.2918 ± 0.0002 Å
• c: 29.657 ± 0.0011 Å
• α: 90°
• β: 95.284 ± 0.002°
• γ: 90°
• Cell volume: 2692.92 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No