Information card for entry 1544517

Structure parameters

• Common name: Ir(pyalk)2Cl2, "yellow isomer"
• Chemical name: cis-Cl, trans-O, cis-N-bis(2-{pyridin-2-yl}propan-2-olato)-dichloro-iridium(IV)
• Formula: C33 H42 Cl6 Ir2 N4 O4
• Calculated formula: C33 H42 Cl6 Ir2 N4 O4
• 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: 14.9782 ± 0.0004 Å
• b: 15.0278 ± 0.0003 Å
• c: 17.4463 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3927 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No