Information card for entry 4331052

Structure parameters

• Formula: C36 H51 Cl F12 Ir2 N2 O2 P2
• Calculated formula: C36 H51 Cl F12 Ir2 N2 O2 P2
• SMILES: [Ir]12345(OC(c6[n]1cccc6)(C)C)([Cl][Ir]6789%10([OH]C(c%11[n]7cccc%11)(C)C)[c]1([c]6([c]%10([c]9([c]81C)C)C)C)C)[c]1([c]2([c]5([c]4([c]31C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].[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: 18.578 ± 0.006 Å
• b: 20.34 ± 0.006 Å
• c: 24.619 ± 0.007 Å
• α: 90°
• β: 112.035 ± 0.008°
• γ: 90°
• Cell volume: 8623 ± 5 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No