Information card for entry 4319559

Structure parameters

• Chemical name: Tetra-μ3-thio-tris[(methylcyclopentadienyl)tungsten]- (triphenylphosphine)nickel toluenesulfonate
• Formula: C43 H43 Ni O3 P S5 W3
• Calculated formula: C43 H43 Ni O3 P S5 W3
• SMILES: [W]123456789([c]%10([cH]9[cH]8[cH]7[cH]6%10)C)[W]6789%10%11%12%13([c]%14([cH]6[cH]7[cH]8[cH]9%14)C)[W]6789%18%191([c]1([cH]6[cH]7[cH]8[cH]91)C)([Ni]2%10([S]4%12)([S]5%18)([S]%13%19)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[S]3%11.S(=O)(=O)([O-])c1ccc(cc1)C
• Title of publication: Methylcyclopentadienyl-Substituted Tungsten(IV) Sulfido Cluster [(η5-Cp')3W3S4]+ and Its Heterobimetallic Derivative [(η5-Cp')3W3S4Ni(PPh3)]+
• Authors of publication: Konrad Herbst; Lutz Dahlenburg; Michael Brorson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 1989 - 1992
• a: 9.469 ± 0.002 Å
• b: 10.834 ± 0.001 Å
• c: 41.839 ± 0.006 Å
• α: 90°
• β: 92.04 ± 0.02°
• γ: 90°
• Cell volume: 4289.4 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0754
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No