Information card for entry 4063945

Structure parameters

• Common name: Compound 6b
• Formula: C22 H32 F6 Ir N5 O4 S2
• Calculated formula: C22 H32 F6 Ir N5 O4 S2
• SMILES: [Ir]123(=C4N(C=CN4C)CC)(=C4N(C=CN4C)CC)[CH]4=[CH]1CC[CH]2=[CH]3CC4.S(=O)(=O)(C(F)(F)F)N=S([O-])(=O)C(F)(F)F
• Title of publication: Distinct Reactivity of Mono- and Bis-NHC Silver Complexes: Carbene Donors versus Carbene‒Halide Exchange Reagents
• Authors of publication: Hintermair, Ulrich; Englert, Ulli; Leitner, Walter
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 14
• Pages of publication: 3726
• a: 13.39 ± 0.003 Å
• b: 15.845 ± 0.003 Å
• c: 16.593 ± 0.003 Å
• α: 90°
• β: 126.612 ± 0.012°
• γ: 90°
• Cell volume: 2825.8 ± 1.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0707
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No