Information card for entry 4331046

Structure parameters

• Formula: C18 H25 F6 Ir N O P
• Calculated formula: C18 H25 F6 Ir N O P
• SMILES: [Ir]12345(OC(c6[n]1cccc6)(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 8.0923 ± 0.0011 Å
• b: 11.357 ± 0.0013 Å
• c: 12.7166 ± 0.0017 Å
• α: 100.005 ± 0.004°
• β: 90.79 ± 0.003°
• γ: 110.572 ± 0.008°
• Cell volume: 1074 ± 0.2 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 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 significantly intense reflections: 0.0432
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No