Information card for entry 1004007

Structure parameters

• Common name: Tungsten Sulfide cluster
• Chemical name: octakis(μu~3~-sulfido)-hexakis(tert-butylamine)-hexa-tungsten tert-butylamine solvate
• Formula: C32 H88 N8 S8 W6
• Calculated formula: C32 H88 N8 S8 W6
• SMILES: C(C)(C)(C)[NH2][W]123[S]5[W]67([NH2]C(C)(C)C)[S]1[W]18([NH2]C(C)(C)C)[S]4[W]9([S]6[W]65([NH2]C(C)(C)C)[S]2[W]4([NH2]C(C)(C)C)([S]69)[S]31)([NH2]C(C)(C)C)[S]78.NC(C)(C)C.NC(C)(C)C
• Title of publication: Synthesis, Characterization, and Ligand Exchange Studies of W6S8L6 Cluster Compounds
• Authors of publication: Song Jin; Ran Zhou; Ellen M. Scheuer; Jennifer Adamchuk; Lori L. Rayburn; Francis J. DiSalvo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2666 - 2674
• a: 23.1036 ± 0.0004 Å
• b: 20.8216 ± 0.0003 Å
• c: 11.497 Å
• α: 90°
• β: 99.703 ± 0.001°
• γ: 90°
• Cell volume: 5451.46 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for all reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.0747
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No