Information card for entry 4088192

Structure parameters

• Formula: C28 H37 B2 Cl4 F8 Ir N6
• Calculated formula: C28 H37 B2 Cl4 F8 Ir N6
• SMILES: C12NC=CN1c1cccc3C(C)=[N](c4c(cccc4C(C)C)C(C)C)[IrH]=2([n]13)([N]#CC)[N]#CC.C(Cl)Cl.C(Cl)Cl.[B](F)(F)(F)[F-].[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: 12.037 ± 0.009 Å
• b: 12.849 ± 0.01 Å
• c: 14.281 ± 0.01 Å
• α: 77.179 ± 0.018°
• β: 71.935 ± 0.017°
• γ: 66.434 ± 0.018°
• Cell volume: 1913 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No