Information card for entry 4331053

Structure parameters

• Formula: C50 H68 F12 Ir2 N2 O2 P2
• Calculated formula: C50 H68 F12 Ir2 N2 O2 P2
• Title of publication: Symmetrical Hydrogen Bonds in Iridium(III) Alkoxides with Relevance to Outer Sphere Hydrogen Transfer
• Authors of publication: Nathan D. Schley; Stéphanie Halbert; Christophe Raynaud; Odile Eisenstein; Robert H. Crabtree
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12313 - 12323
• a: 18.578 ± 0.0003 Å
• b: 13.3039 ± 0.0002 Å
• c: 22.7037 ± 0.0016 Å
• α: 90°
• β: 110.182 ± 0.008°
• γ: 90°
• Cell volume: 5266.9 ± 0.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No