Information card for entry 4123770

Structure parameters

• Formula: C25 H32 Cl2 F6 Ir N3 O3 P
• Calculated formula: C25 H32 Cl2 F6 Ir N3 O3 P
• SMILES: [Ir]123([n]4ccccc4C(O1)(C)C)([n]1ccccc1C(O2)(C)C)[n]1ccccc1C(O3)(C)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Stable Iridium(IV) Complexes of an Oxidation-Resistant Pyridine-Alkoxide Ligand: Highly Divergent Redox Properties Depending on the Isomeric Form Adopted.
• Authors of publication: Shopov, Dimitar Y.; Rudshteyn, Benjamin; Campos, Jesús; Batista, Victor S.; Crabtree, Robert H.; Brudvig, Gary W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 22
• Pages of publication: 7243 - 7250
• a: 9.6999 ± 0.0002 Å
• b: 13.7566 ± 0.0003 Å
• c: 22.4829 ± 0.0016 Å
• α: 90°
• β: 93.829 ± 0.007°
• γ: 90°
• Cell volume: 2993.4 ± 0.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections included in the refinement: 0.0441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No