Information card for entry 1004005

Structure parameters

• Common name: Tungsten Sulfide cluster
• Chemical name: octakis(μ~3~-sulfido)-hexakis(tert-butylisocyanide)-hexa-tungsten tetrakis(benzene) solvate
• Formula: C54 H78 N6 S8 W6
• Calculated formula: C54 H78 N6 S8 W6
• SMILES: [N](#C[W]123[S]5[W]67([S]1[W]14([S]2[W]28([S]3[W]35(C#[N]C(C)(C)C)[S]8[W]([S]12)([S]63)([S]74)C#[N]C(C)(C)C)C#[N]C(C)(C)C)C#[N]C(C)(C)C)C#[N]C(C)(C)C)C(C)(C)C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Synthesis, Characterization, and Ligand Exchange Studies of W~6~S~8~L~6~ Cluster Compounds
• Authors of publication: Jin, Song; Zhou, Ran; Scheuer, Ellen M.; Adamchuk, Jennifer; Rayburn, Lori L.; DiSalvo, Francis J.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 2666 - 2674
• a: 12.1751 ± 0.0006 Å
• b: 12.5456 ± 0.0006 Å
• c: 12.7678 ± 0.0006 Å
• α: 111.532 ± 0.0011°
• β: 110.339 ± 0.0011°
• γ: 93.1387 ± 0.0011°
• Cell volume: 1663.41 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No