Information card for entry 4064978

Structure parameters

• Formula: C48 H46 Cl2 Fe N2 P2 Ru
• Calculated formula: C48 H46 Cl2 Fe N2 P2 Ru
• SMILES: [Ru]12(Cl)(Cl)([P]([c]34[Fe]56789%10%11([c]%12([P]1(c1ccccc1)c1ccccc1)[cH]5[cH]6[cH]7[cH]8%12)[cH]3[cH]9[cH]%10[cH]4%11)(c1ccccc1)c1ccccc1)[n]1ccccc1C[N]2(C)C.c1ccccc1
• 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: 11.4118 ± 0.0015 Å
• b: 12.0005 ± 0.0016 Å
• c: 18.238 ± 0.002 Å
• α: 91.407 ± 0.003°
• β: 99.427 ± 0.003°
• γ: 117.37 ± 0.003°
• Cell volume: 2173.8 ± 0.5 ų
• Cell temperature: 223.1 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No