Information card for entry 7037965

Structure parameters

• Formula: C22 H22 Cl2 F6 Ir N2 O0.5
• Calculated formula: C22 H22 Cl2 F6 Ir N2 O0.5
• SMILES: [Ir]12345(Cl)([n]6ccc(cc6c6[n]1ccc(c6)C(F)(F)F)C(F)(F)F)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Cl-].O
• Title of publication: Electronic effects on the catalytic disproportionation of formic acid to methanol by [Cp*Ir(III)(R-bpy)Cl]Cl complexes.
• Authors of publication: Sasayama, A. F.; Moore, C. E.; Kubiak, C. P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 6
• Pages of publication: 2436 - 2439
• a: 16.2237 ± 0.0005 Å
• b: 15.7371 ± 0.0004 Å
• c: 21.8522 ± 0.0007 Å
• α: 90°
• β: 109 ± 0.002°
• γ: 90°
• Cell volume: 5275.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No