Information card for entry 1544514

Structure parameters

• Common name: Ir(pyalk)2Cl2, "red isomer"
• Chemical name: cis-Cl, cis-O, cis-N-bis(2-{pyridin-2-yl}propan-2-olato)-dichloro-iridium(IV)
• Formula: C17 H22 Cl4 Ir N2 O2
• Calculated formula: C17 H22 Cl4 Ir N2 O2
• SMILES: [Ir]12(Cl)(Cl)(OC(c3[n]1cccc3)(C)C)OC(c1cccc[n]21)(C)C.ClCCl
• 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: 8.7599 ± 0.0002 Å
• b: 15.6388 ± 0.0003 Å
• c: 15.6017 ± 0.0011 Å
• α: 90°
• β: 98.373 ± 0.007°
• γ: 90°
• Cell volume: 2114.56 ± 0.17 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• 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: 0.0235
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections included in the refinement: 0.0418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No