Information card for entry 1544512

Structure parameters

• Common name: Ir(pyalk)(Hpyalk)Cl2, red isomer
• Chemical name: Hydrogen cis-Cl, cis-O, cis-N-bis(2-{pyridin-2-yl}propan-2-olato)-dichloro-iridate(III)
• Formula: C16 H23 Cl2 Ir N2 O3
• Calculated formula: C16 H23 Cl2 Ir N2 O3
• SMILES: [Ir]12(Cl)(Cl)([OH]C(c3[n]2cccc3)(C)C)OC(c2[n]1cccc2)(C)C.O
• 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: 8.8884 ± 0.0003 Å
• b: 9.6675 ± 0.0003 Å
• c: 12.5862 ± 0.0009 Å
• α: 95.132 ± 0.007°
• β: 109.482 ± 0.008°
• γ: 110.349 ± 0.008°
• Cell volume: 929.79 ± 0.12 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0183
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections included in the refinement: 0.0452
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No