Information card for entry 4101670

Structure parameters

• Formula: C51 H81 Cl4 N O2 P2 Ru S
• Calculated formula: C51 H81 Cl4 N O2 P2 Ru S
• SMILES: [Ru](Cl)(Cl)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)=CC#CC1=CCN(C1)S(=O)(=O)c1ccc(cc1)C.C(Cl)Cl
• Title of publication: Structure and reactivity of alkynyl ruthenium alkylidenes.
• Authors of publication: Yun, Sang Young; Kim, Mansuk; Lee, Daesung; Wink, Donald J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 1
• Pages of publication: 24 - 25
• a: 12.5925 ± 0.0007 Å
• b: 13.144 ± 0.0007 Å
• c: 19.0071 ± 0.001 Å
• α: 89.02 ± 0.001°
• β: 74.248 ± 0.001°
• γ: 63.938 ± 0.001°
• Cell volume: 2700.9 ± 0.3 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 0.715
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No