Information card for entry 4114997

Structure parameters

• Common name: Tungsten sulfide cluster with mixed
• Chemical name: octakis(mu!3$-sulfido)-mer-tris(triethylphosphine) -tris(tricyclohexylphosphine)-hexa-tungsten
• Formula: C84 H156 P6 S8 W6
• Calculated formula: C84 H156 P6 S8 W6
• SMILES: [W]1234567([W]89%10%11%12%13([W]%14%15%16%17%18%19([W]%20%21%22%231([W]28%14([S]5%10)([S]%17%22)([S]6%23)([S]%12%19)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([W]39%15([S]%16%20)([S]4%21)([S]%11%18)([S]7%13)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[P](CC)(CC)CC)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[P](CC)(CC)CC)[P](CC)(CC)CC.c1ccccc1.c1ccccc1
• Title of publication: The Dean-Evans Relation in 31P NMR Spectroscopy and Its Application to the Chemistry of Octahedral Tungsten Sulfide Clusters
• Authors of publication: Song Jin; Jennifer Adamchuk; Bosong Xiang; Francis J. DiSalvo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 9229 - 9240
• a: 15.0562 ± 0.001 Å
• b: 16.2762 ± 0.001 Å
• c: 20.488 ± 0.0013 Å
• α: 88.98 ± 0.002°
• β: 74.256 ± 0.002°
• γ: 78.297 ± 0.002°
• Cell volume: 4728.2 ± 0.5 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 446 ± 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: 0.1227
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections: 0.1122
• Weighted residual factors for significantly intense reflections: 0.078
• Goodness-of-fit parameter for all reflections: 0.967
• Goodness-of-fit parameter for significantly intense reflections: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No