Information card for entry 7004908

Structure parameters

• Formula: C38 H50 Cl F3 N2 O3 P2 Ru S
• Calculated formula: C38 H50 Cl F3 N2 O3 P2 Ru S
• SMILES: [Ru]12([P](Cc3[n]1c(ccc3)C[N]2(CC)CC)(C(C)(C)C)C(C)(C)C)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Electron-rich, bulky PNN-type ruthenium complexes: synthesis, characterization and catalysis of alcohol dehydrogenation.
• Authors of publication: Zhang, Jing; Gandelman, Mark; Shimon, Linda J. W.; Milstein, David
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 1
• Pages of publication: 107 - 113
• a: 12.357 ± 0.003 Å
• b: 16.863 ± 0.003 Å
• c: 19.073 ± 0.004 Å
• α: 90°
• β: 95.09 ± 0.03°
• γ: 90°
• Cell volume: 3958.7 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No