Information card for entry 4309001

Structure parameters

• Common name: tungsten sulfide cluster with 4-aminopyridine ligands
• Chemical name: octakis(mu!3$-sulfido)-hexakis(4-aminopyridine) -hexa-tungsten tetrakis(dimethylformamide) solvate ?
• Formula: C38 H52 N16 O4 S8 W6
• Calculated formula: C38 H52 N16 O4 S8 W6
• SMILES: c1cc(cc[n]1[W]1234567[S]8[W]9%10%11%12%136([S]1[W]16%14%1549([n]4ccc(cc4)N)[S]2[W]249%165%15([S]3[W]3578%13%16([n]7ccc(N)cc7)[S]4[W]%12%1495([n]4ccc(cc4)N)([S]12)([S]%103)[S]%116)[n]1ccc(cc1)N)[n]1ccc(cc1)N)N.C(=O)NC.C(=O)NC.C(=O)NC.C(=O)NC
• 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: 13.8988 ± 0.0005 Å
• b: 13.2791 ± 0.0005 Å
• c: 15.6293 ± 0.0006 Å
• α: 90°
• β: 108.541 ± 0.001°
• γ: 90°
• Cell volume: 2734.88 ± 0.18 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: 0.0588
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No