Information card for entry 1544511

Structure parameters

• Common name: Ir(pyalk)2Cl2, "maroon isomer"
• Chemical name: trans-Cl, cis-O, cis-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: 16.9129 ± 0.0003 Å
• b: 16.9129 ± 0.0003 Å
• c: 25.3688 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7256.6 ± 0.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No