Information card for entry 4101671

Structure parameters

• Formula: C53 H72 Cl2 N3 O2 P Ru S
• Calculated formula: C53 H72 Cl2 N3 O2 P Ru S
• SMILES: [Ru](Cl)(Cl)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(=CC#CC1=CCN(C1)S(=O)(=O)c1ccc(cc1)C)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• 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: 13.111 ± 0.003 Å
• b: 22.22 ± 0.004 Å
• c: 18.014 ± 0.004 Å
• α: 90°
• β: 94.542 ± 0.004°
• γ: 90°
• Cell volume: 5231.5 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1521
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No