Information card for entry 4107321

Structure parameters

• Formula: C65 H55 B Cl4 F27 Ir N O
• Calculated formula: C65 H55 B Cl4 F27 Ir N O
• SMILES: [Ir]12345(N(c6c(O1)c(cc(c6)C(C)(C)C)C(C)(C)C)c1ccccc1C(F)(F)F)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.ClCCl.ClCCl
• Title of publication: Redox-Switched Oxidation of Dihydrogen Using a Non-Innocent Ligand
• Authors of publication: Mark R. Ringenberg; Swarna Latha Kokatam; Zachariah M. Heiden; Thomas B. Rauchfuss
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 788 - 789
• a: 12.7251 ± 0.0003 Å
• b: 16.5921 ± 0.0004 Å
• c: 18.5918 ± 0.0005 Å
• α: 102.098 ± 0.002°
• β: 102.096 ± 0.002°
• γ: 100.019 ± 0.002°
• Cell volume: 3654.24 ± 0.17 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No