Information card for entry 4309002

Structure parameters

• Common name: tungsten sulfide cluster with 4-pyridineacetamide ligands
• Chemical name: octakis(mu!3$-sulfido)-hexakis(4-pyridineacetamide) -hexa-tungsten dimethylformamide solvate ?
• Formula: C52 H0 N15 O8 S8 W6
• Calculated formula: C52 N15 O8 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]%12%16)([S]%17%19)([S]%202)([S]%13%21)[n]1ccc(cc1)CC(=O)N)([S]6%18)([S]7%11)[n]1ccc(cc1)CC(=O)N)([S]5%15)[n]1ccc(cc1)CC(=O)N)([S]4%10)[n]1ccc(cc1)CC(=O)N)[n]1ccc(cc1)CC(=O)N)[n]1ccc(cc1)CC(=O)N.O=C(N)Cc1ccncc1.C(=O)N(C)C
• Title of publication: Synthesis and Characterization of Hydrogen-Bonded Assemblies of W6S8L6 Clusters
• Authors of publication: Catherine M. Oertel; Ryan D. Sweeder; Sonal Patel; Craig M. Downie; Francis J. DiSalvo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 2287 - 2296
• a: 16.461 ± 0.011 Å
• b: 33.08 ± 0.02 Å
• c: 13.165 ± 0.01 Å
• α: 90°
• β: 103.27 ± 0.015°
• γ: 90°
• Cell volume: 6977 ± 8 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: 0.1776
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.2128
• Weighted residual factors for all reflections included in the refinement: 0.2704
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No