Information card for entry 4088193

Structure parameters

• Formula: C25 H32 B Cl3 F4 Ir N5
• Calculated formula: C25 H32 B Cl3 F4 Ir N5
• SMILES: C12NC=CN1c1cccc3C(C)=[N](c4c(cccc4C(C)C)C(C)C)[IrH]=2([n]13)([N]#CC)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: 18.463 ± 0.0006 Å
• b: 8.4248 ± 0.0003 Å
• c: 24.8389 ± 0.0007 Å
• α: 90°
• β: 127.008 ± 0.002°
• γ: 90°
• Cell volume: 3085.3 ± 0.19 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: 0.0474
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No