Information card for entry 4088194

Structure parameters

• Formula: C88 H66 B2 Cl8 F32 Ir2 N10
• Calculated formula: C88 H66 B2 Cl8 F32 Ir2 N10
• SMILES: [B](c1c(F)c(F)c(F)c(c1F)F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(c(c(c(c1F)F)F)F)F)F.C12N3C=CN1c1cccc4C(=[N](c5c(cccc5C(C)C)C(C)C)[IrH]=2(N2C5N(C=C2)c2cccc6C(=[N](c7c(cccc7C(C)C)C(C)C)[IrH]3=5([n]26)[N]#CC)C)([n]14)[N]#CC)C.C(Cl)Cl.C(Cl)Cl.[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(c(c(c(c1F)F)F)F)F)F.C(Cl)Cl.C(Cl)Cl
• 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: 12.3805 ± 0.0005 Å
• b: 14.7768 ± 0.0006 Å
• c: 14.8245 ± 0.0006 Å
• α: 79.602 ± 0.001°
• β: 69.566 ± 0.001°
• γ: 71.704 ± 0.001°
• Cell volume: 2405.25 ± 0.17 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: 0.0355
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No