Information card for entry 1544516

Structure parameters

• Common name: Na[Ir(pyalk)Cl4]
• Chemical name: Sodium (2-{pyridin-2-yl}propan-2-olato)-tetrachloro-iridium(IV)
• Formula: C8 H15 Cl4 Ir N Na O3.5
• Calculated formula: C8 H15 Cl4 Ir N Na O3.5
• SMILES: c1cccc2C(C)(C)O[Ir](Cl)(Cl)(Cl)([n]12)Cl.O.O.[Na+].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: 8.4303 ± 0.0002 Å
• b: 13.4446 ± 0.0003 Å
• c: 14.3559 ± 0.001 Å
• α: 74.431 ± 0.005°
• β: 85.859 ± 0.006°
• γ: 81.771 ± 0.006°
• Cell volume: 1550.31 ± 0.13 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No