Information card for entry 4508363

Structure parameters

• Formula: C32 H50 F6 Ir2 N4 O7 S2
• Calculated formula: C32 H50 F6 Ir2 N4 O7 S2
• SMILES: [Ir]123456([Ir]789%10([H]1)([H]2)(=C1N(C=CN1C)C)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)(=C1N(C=CN1C)C)[c]1([c]3([c]4([c]5([c]61C)C)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 Solvent and Ancillary Ligands on the Catalytic H/D Exchange Reactivity of Cp*IrIII(L) Complexes
• Authors of publication: Lehman, Matthew C.; Gary, J. Brannon; Boyle, Paul D.; Sanford, Melanie S.; Ison, Elon A.
• Journal of publication: ACS Catalysis
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 2304
• a: 10.982 ± 0.002 Å
• b: 13.584 ± 0.003 Å
• c: 15.035 ± 0.003 Å
• α: 95.693 ± 0.007°
• β: 108.315 ± 0.008°
• γ: 110.76 ± 0.007°
• Cell volume: 1934.2 ± 0.7 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: 0.0442
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.0518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No