Information card for entry 4126263

Structure parameters

• Formula: C34 H48 Cl6 Ir2 N4 O6
• Calculated formula: C34 H48 Cl6 Ir2 N4 O6
• SMILES: [Ir]123(Cl)([O]([H][O]4[Ir]5(Cl)(OC(c6[n]5cccc6)(C)C)([OH]1)[n]1ccccc1C4(C)C)C(c1[n]2cccc1)(C)C)OC(c1[n]3cccc1)(C)C.ClCCl.ClCCl.O
• Title of publication: Redox Activity of Oxo-Bridged Iridium Dimers in an N,O-Donor Environment: Characterization of Remarkably Stable Ir(IV,V) Complexes.
• Authors of publication: Sinha, Shashi Bhushan; Shopov, Dimitar Y.; Sharninghausen, Liam S.; Stein, Christopher J.; Mercado, Brandon Q.; Balcells, David; Pedersen, Thomas Bondo; Reiher, Markus; Brudvig, Gary W.; Crabtree, Robert H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 11.0784 ± 0.0005 Å
• b: 11.921 ± 0.0005 Å
• c: 17.2179 ± 0.0006 Å
• α: 78.986 ± 0.003°
• β: 81.048 ± 0.003°
• γ: 66.372 ± 0.004°
• Cell volume: 2036.98 ± 0.16 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0244
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No