Information card for entry 2018048

Structure parameters

• Chemical name: tetraethylammonium [hydrogen tris(3,5-dimethylpyrazolyl)borato]di-μ~2~-sulfido-disulfido(η^2^- tetrasulfido)ditungsten(V)
• Formula: C23 H42 B N7 S8 W2
• Calculated formula: C23 H42 B N7 S8 W2
• SMILES: [W]123(=S)(S[W]4(S1)(=S)SSSS4)[n]1n([BH](n4[n]2c(cc4C)C)n2[n]3c(cc2C)C)c(cc1C)C.[N+](CC)(CC)(CC)CC
• Title of publication: Two polymorphs of tetraethylammonium [hydrogen tris(3,5-dimethylpyrazolyl)borato]di-μ~2~-sulfido-disulfido(η^2^-tetrasulfido)ditungsten(V) with <i>Z</i>' = 1 and 2
• Authors of publication: Beheshti, Azizolla; Clegg, William; Ebrahimi Filoori, Nahid; Russo, Luca
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: m149 - m153
• a: 10.5173 ± 0.0002 Å
• b: 17.5635 ± 0.0003 Å
• c: 19.4889 ± 0.0004 Å
• α: 90°
• β: 104.878 ± 0.002°
• γ: 90°
• Cell volume: 3479.31 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0501
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes