Information card for entry 4114996

Structure parameters

• Common name: tungsten sulfide cluster
• Chemical name: octakis(mu!3$-sulfido)-pentakis(tert-butylpyridine)-triethylphosphine- hexa-tungsten bezene solvate
• Formula: C68 H97 N5 P S8 W6
• Calculated formula: C67.92 H96.92 N5 P S8 W6
• 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: 16.1816 ± 0.0004 Å
• b: 15.9178 ± 0.0004 Å
• c: 29.4907 ± 0.0008 Å
• α: 90°
• β: 91.4768 ± 0.001°
• γ: 90°
• Cell volume: 7593.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1579
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections: 0.166
• Weighted residual factors for significantly intense reflections: 0.1122
• Goodness-of-fit parameter for all reflections: 1.099
• Goodness-of-fit parameter for significantly intense reflections: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No