Information card for entry 4063321

Structure parameters

• Formula: C33 H34 Cl N3 P2 Ru
• Calculated formula: C33 H34 Cl N3 P2 Ru
• SMILES: [Ru]1234(Cl)([P]56CN7CN(C5)CN(C6)C7)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[c]56cccc[c]46[cH]3[cH]2[cH]15
• Title of publication: pH-Dependent Selective Transfer Hydrogenation of α,β-Unsaturated Carbonyls in Aqueous Media Utilizing Half-Sandwich Ruthenium(II) Complexes
• Authors of publication: Charles A. Mebi; Radhika P. Nair; Brian J. Frost
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Pages of publication: 429 - 438
• a: 16.9997 ± 0.0009 Å
• b: 9.6556 ± 0.0005 Å
• c: 18.9784 ± 0.001 Å
• α: 90°
• β: 115.722 ± 0.001°
• γ: 90°
• Cell volume: 2806.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0692
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No