Information card for entry 4065599

Structure parameters

• Formula: C21 H31 F6 Ir N2 O6
• Calculated formula: C21 H31 F6 Ir N2 O6
• 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.[O-]C(=O)C(F)(F)F.O=C([O-])C(F)(F)F
• 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: 8.7435 ± 0.0003 Å
• b: 11.7537 ± 0.0004 Å
• c: 13.1222 ± 0.0004 Å
• α: 74.617 ± 0.0016°
• β: 84.887 ± 0.0016°
• γ: 82.879 ± 0.0018°
• Cell volume: 1287.98 ± 0.07 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No