Information card for entry 4101672

Structure parameters

• Formula: C34 H48 Cl5 O P Ru
• Calculated formula: C34 H48 Cl5 O P Ru
• SMILES: [Ru]1(Cl)(Cl)([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)[O](c2c(C=1C#CC#CC)cccc2)C(C)C.C(Cl)(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: 9.152 ± 0.002 Å
• b: 12.81 ± 0.003 Å
• c: 15.916 ± 0.004 Å
• α: 77.958 ± 0.004°
• β: 81.559 ± 0.004°
• γ: 84.934 ± 0.004°
• Cell volume: 1801.9 ± 0.7 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No