Information card for entry 1544510

Structure parameters

• Common name: Ir(pyalk)2Cl2, "purple isomer"
• Chemical name: trans-Cl, trans-O, trans-N-bis(2-{pyridin-2-yl}propan-2-olato)-dichloro-iridium(IV)
• Formula: C16 H20 Cl2 Ir N2 O2
• Calculated formula: C16 H20 Cl2 Ir N2 O2
• SMILES: [Ir]12(Cl)(Cl)(OC(c3[n]1cccc3)(C)C)OC(c1[n]2cccc1)(C)C
• Title of publication: A full set of iridium(iv) pyridine-alkoxide stereoisomers: highly geometry-dependent redox properties.
• Authors of publication: Shopov, Dimitar Y.; Rudshteyn, Benjamin; Campos, Jesús; Vinyard, David J.; Batista, Victor S.; Brudvig, Gary W.; Crabtree, Robert H.
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1642 - 1652
• a: 7.8768 ± 0.0001 Å
• b: 8.0811 ± 0.0001 Å
• c: 8.6738 ± 0.0006 Å
• α: 68.1 ± 0.005°
• β: 66.086 ± 0.005°
• γ: 61.433 ± 0.004°
• Cell volume: 432.1 ± 0.04 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0334
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No