Information card for entry 4064977

Structure parameters

• Formula: C41 H38 Cl4 Fe N2 P2 Ru
• Calculated formula: C41 H38 Cl4 Fe N2 P2 Ru
• SMILES: [Ru]12(Cl)(Cl)([P](c3ccccc3)(c3ccccc3)[c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[c]3([P]1(c1ccccc1)c1ccccc1)[cH]8[cH]9[cH]%10[cH]%113)[n]1ccccc1C[NH2]2.ClCCl
• Title of publication: Oxidative Synthesis of Amides and Pyrroles via Dehydrogenative Alcohol Oxidation by Ruthenium Diphosphine Diamine Complexes
• Authors of publication: Schley, Nathan D.; Dobereiner, Graham E.; Crabtree, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 15
• Pages of publication: 4174
• a: 23.0954 ± 0.0016 Å
• b: 14.9513 ± 0.0003 Å
• c: 11.0565 ± 0.0002 Å
• α: 90°
• β: 102.342 ± 0.007°
• γ: 90°
• Cell volume: 3729.6 ± 0.3 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No