Information card for entry 4319150

Structure parameters

• Common name: Cp~2~W[dsit]
• Chemical name: [2,3-diselenato-4,5-dithiole-2-thione][[bis[h^5^cyclopentadienyl]] tungsten[IV]
• Formula: C13 H10 S3 Se2 W
• Calculated formula: C13 H10 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]6[cH]7[cH]8[cH]91
• 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: 29.272 ± 0.0013 Å
• b: 6.786 ± 0.0005 Å
• c: 20.9123 ± 0.0013 Å
• α: 90°
• β: 132.865 ± 0.009°
• γ: 90°
• Cell volume: 3044.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.0682
• Goodness-of-fit parameter for all reflections: 0.861
• Goodness-of-fit parameter for significantly intense reflections: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No