Information card for entry 1544515

Structure parameters

• Common name: Ir(pyalk)(Hpyalk)Cl2, green isomer
• Chemical name: Hydrogen cis-Cl, cis-O, trans-N-bis(2-{pyridin-2-yl}propan-2-olato)-dichloro-iridate(III)
• Formula: C33 H48 Cl6 Ir2 N4 O6
• Calculated formula: C33 H48 Cl6 Ir2 N4 O6
• 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: 9.044 ± 0.007 Å
• b: 13.823 ± 0.009 Å
• c: 17.039 ± 0.013 Å
• α: 90 ± 0.016°
• β: 95.227 ± 0.013°
• γ: 90 ± 0.019°
• Cell volume: 2121 ± 3 ų
• Cell temperature: 496 ± 2 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No