Information card for entry 4065600

Structure parameters

• Formula: C36 H58 Cl2 F6 Ir2 N4 O8 S2
• Calculated formula: C36 H58 Cl2 F6 Ir2 N4 O8 S2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ir]12345(=C2N(C)C(C)=C(N2C)C)[Cl][Ir]2345([c]6([c]2([c]3([c]4([c]56C)C)C)C)C)(=C2N(C(=C(N2C)C)C)C)[Cl]1)C)C)C)C.FC(F)(S(=O)(=O)[O-])F.O.FC(F)(F)S(=O)(=O)[O-].O
• Title of publication: Effect of Ancillary Ligands and Solvents on H/D Exchange Reactions Catalyzed by Cp*Ir Complexes
• Authors of publication: Feng, Yuee; Jiang, Bi; Boyle, Paul A.; Ison, Elon A.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 13
• Pages of publication: 2857
• a: 8.9165 ± 0.0002 Å
• b: 11.6008 ± 0.0003 Å
• c: 12.286 ± 0.0003 Å
• α: 65.6497 ± 0.0013°
• β: 74.3021 ± 0.0012°
• γ: 81.5126 ± 0.0012°
• Cell volume: 1113.67 ± 0.05 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0362
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No