Information card for entry 4316895

Structure parameters

• Common name: Cp~2~W(dmit), PF~6~
• Chemical name: [4,5-disulfanyl-1,3-dithiole-2-thionato]bis[h-cyclopentadienyl] tungsten[V] hexafluorophosphate
• Formula: C13 H10 F6 P S5 W
• Calculated formula: C13 H10 F6 P S5 W
• SMILES: [W]123456789(SC%10=C(S1)SC(=S)S%10)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Structural Distortions upon Oxidation in Heteroleptic [Cp2W(dmit)] Tungsten Dithiolene Complex: Combined Structural, Spectroscopic, and Magnetic Studies
• Authors of publication: Eric W. Reinheimer; Iwona Olejniczak; Andrzej Łapiński; Roman Świetlik; Olivier Jeannin; Marc Fourmigué
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 9777 - 9787
• a: 6.6514 ± 0.0007 Å
• b: 15.6801 ± 0.0013 Å
• c: 17.442 ± 0.002 Å
• α: 90°
• β: 90.861 ± 0.013°
• γ: 90°
• Cell volume: 1818.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No