Information card for entry 4319153

Structure parameters

• Common name: Cp~2~W(dsit), AsF~6~
• Chemical name: [2,3-diselenato-4,5-dithiole-2-thione]bis[h-cyclopentadienyl] tungsten[V], hexafluoroarsenate
• Formula: C13 H10 As F6 S3 Se2 W
• Calculated formula: C13 H10 As F6 S3 Se2 W
• SMILES: [W]123456789([Se]C%10SC(=S)SC=%10[Se]1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61.[As](F)(F)(F)(F)(F)[F-]
• Title of publication: A Density Functional Study of the Highly Adaptable Molecular Structure of Mo(V) and W(V) Dithiolene Complexes: From Three-Dimensional Antiferromagnet to Spin Ladder
• Authors of publication: Benoît Domercq; Claude Coulon; Marc Fourmigué
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 371 - 378
• a: 6.8442 ± 0.0007 Å
• b: 15.9923 ± 0.0013 Å
• c: 17.6594 ± 0.0016 Å
• α: 90°
• β: 90.934 ± 0.011°
• γ: 90°
• Cell volume: 1932.6 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0437
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No