Information card for entry 1004002

Structure parameters

• Common name: Tungsten sulfide cluster with
• Chemical name: octakis(mu!3$-sulfido)-hexakis(triphenylphophine) -hexa-tungsten-(benzene)solvate
• Formula: C114 H96 P6 S8 W6
• Calculated formula: C114 H96 P6 S8 W6
• SMILES: [W]1234567([W]89%10%11%12%13([W]%14%15%16%171([W]1%18%19%202([W]2%2138([W]9%141([S]%182)([S]%15%19)([S]%12%21)([S]%13%17)[P](c1ccccc1)(c1ccccc1)c1ccccc1)([S]4%10)([S]7%20)[P](c1ccccc1)(c1ccccc1)c1ccccc1)([S]6%16)[P](c1ccccc1)(c1ccccc1)c1ccccc1)([S]5%11)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](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: 14.6107 ± 0.0006 Å
• b: 16.6282 ± 0.0007 Å
• c: 21.2344 ± 0.0009 Å
• α: 96.3869 ± 0.0009°
• β: 93.7166 ± 0.001°
• γ: 92.1225 ± 0.001°
• Cell volume: 5111 ± 0.4 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: 0.0723
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No