Information card for entry 4123768

Structure parameters

• Formula: C55 H84 Cl4 Ir2 Mg N6 O14
• Calculated formula: C48 H72 Cl2 Ir2 Mg N6 O12
• SMILES: c1cccc2C(O[Ir]34([n]12)([n]1ccccc1C(O3)(C)C)[n]1ccccc1C(O4)(C)C)(C)C.[Cl-].[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].c1cccc2C(C)(C)O[Ir]34([n]12)([n]1ccccc1C(O3)(C)C)[n]1ccccc1C(O4)(C)C.[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: 11.426 ± 0.0006 Å
• b: 12.5211 ± 0.0005 Å
• c: 14.2417 ± 0.001 Å
• α: 66.875 ± 0.005°
• β: 71.497 ± 0.005°
• γ: 68.005 ± 0.005°
• Cell volume: 1702.42 ± 0.18 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0535
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No