Information card for entry 4331048

Structure parameters

• Formula: C21 H37 F6 Ir N O4 P
• Calculated formula: C21 H37 F6 Ir N O4 P
• SMILES: [Ir]12345(OC(c6[n]1cccc6)(C)C)([OH]C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].OC.OC
• 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: 12.6701 ± 0.0012 Å
• b: 12.9965 ± 0.0012 Å
• c: 16.9027 ± 0.0016 Å
• α: 90°
• β: 99.222 ± 0.003°
• γ: 90°
• Cell volume: 2747.3 ± 0.4 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 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: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No