Information card for entry 4083384

Structure parameters

• Formula: C31 H38 F3 N O Ru
• Calculated formula: C31 H38 F3 N O Ru
• SMILES: [Ru]123456(N(c7c(O1)c(cc(c7)C(C)(C)C)C(C)(C)C)c1c(cccc1)C(F)(F)F)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C
• Title of publication: Oxidation of Dihydrogen by Iridium Complexes of Redox-Active Ligands
• Authors of publication: Ringenberg, Mark R.; Nilges, Mark J.; Rauchfuss, Thomas B.; Wilson, Scott R.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 8
• Pages of publication: 1956
• a: 13.3781 ± 0.0005 Å
• b: 13.6069 ± 0.0005 Å
• c: 15.705 ± 0.0005 Å
• α: 90°
• β: 90.682 ± 0.002°
• γ: 90°
• Cell volume: 2858.65 ± 0.18 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No