Information card for entry 1544513

Structure parameters

• Common name: Ir(pyalk)2Cl2, "green isomer"
• Chemical name: cis-Cl, cis-O, trans-N-bis(2-{pyridin-2-yl}propan-2-olato)-dichloro-iridium(IV)
• Formula: C18 H24 Cl2 Ir N2 O3
• Calculated formula: C18 H24 Cl2 Ir N2 O3
• SMILES: [Ir]12(Cl)(Cl)(OC(C)(C)c3[n]2cccc3)OC(c2[n]1cccc2)(C)C.O=C(OCC)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: 7.9001 ± 0.0001 Å
• b: 18.4626 ± 0.0003 Å
• c: 14.3136 ± 0.001 Å
• α: 90°
• β: 95.04 ± 0.007°
• γ: 90°
• Cell volume: 2079.66 ± 0.15 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0307
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No