Information card for entry 4113853

Structure parameters

• Formula: C49 H48 F3 N O4 P2 Ru S3 W
• Calculated formula: C49 H48 F3 N O4 P2 Ru S3 W
• SMILES: [W]123456([Ru](S1)(S2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[N]#CC)(=O)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Heterolytic Cleavage of Dihydrogen Promoted by Sulfido-Bridged Tungsten-Ruthenium Dinuclear Complexes
• Authors of publication: Yasuhiro Ohki; Nobuo Matsuura; Tadashi Marumoto; Hiroyuki Kawaguchi; Kazuyuki Tatsumi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 7978 - 7988
• a: 12.9743 ± 0.0006 Å
• b: 24.498 ± 0.002 Å
• c: 14.9406 ± 0.0002 Å
• α: 90°
• β: 91.916 ± 0.0003°
• γ: 90°
• Cell volume: 4746.1 ± 0.4 ų
• Cell temperature: 193.2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for all reflections included in the refinement: 0.0355
• Goodness-of-fit parameter for all reflections included in the refinement: 2.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No