Information card for entry 4088195

Structure parameters

• Formula: C32 H50 B Cl3 F4 Ir N4 P
• Calculated formula: C32 H50 B Cl3 F4 Ir N4 P
• SMILES: C12NC=CN1c1cccc3C(C)=[N](c4c(cccc4C(C)C)C(C)C)[IrH]=2([n]13)([P](C(C)C)(C(C)C)C(C)C)Cl.C(Cl)Cl.[B](F)(F)(F)[F-]
• Title of publication: Trifunctional pNHC, Imine, Pyridine Pincer-Type Iridium(III) Complexes: Synthetic, Structural, and Reactivity Studies
• Authors of publication: He, Fan; Danopoulos, Andreas A.; Braunstein, Pierre
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 35
• Journal issue: 2
• Pages of publication: 198
• a: 9.234 ± 0.005 Å
• b: 12.118 ± 0.005 Å
• c: 18.115 ± 0.005 Å
• α: 93.175 ± 0.005°
• β: 93.492 ± 0.005°
• γ: 93.73 ± 0.005°
• Cell volume: 2015.4 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No