Information card for entry 4065597

Structure parameters

• Formula: C19 H33 F6 Ir N2 O9 S2
• Calculated formula: C19 H33 F6 Ir N2 O9 S2
• SMILES: [Ir]1234([OH2])([OH2])([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)=C1N(C(=C(N1C)C)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.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: 12.4934 ± 0.0007 Å
• b: 14.2746 ± 0.0006 Å
• c: 16.3037 ± 0.0007 Å
• α: 89.626 ± 0.002°
• β: 88.616 ± 0.003°
• γ: 80.801 ± 0.003°
• Cell volume: 2869.3 ± 0.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.1065
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.2035
• Weighted residual factors for all reflections included in the refinement: 0.2349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No