Information card for entry 7040564

Structure parameters

• Chemical name: (NEt4)2[WO(S2C6H3NHCO-t-Bu)2]-CH3CN
• Formula: C40 H69 N5 O3 S4 W
• Calculated formula: C40 H69 N5 O3 S4 W
• SMILES: [W]12(Sc3c(S1)c(NC(=O)C(C)(C)C)ccc3)(Sc1c(S2)c(NC(=O)C(C)(C)C)ccc1)=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.N#CC
• Title of publication: Comparative studies on the contribution of NHS hydrogen bonds in tungsten and molybdenum benzenedithiolate complexes.
• Authors of publication: Okamura, Taka-Aki; Omi, Yui; Hirano, Yasunori; Onitsuka, Kiyotaka
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 39
• Pages of publication: 15651 - 15659
• a: 17.7336 ± 0.0012 Å
• b: 17.9441 ± 0.0005 Å
• c: 15.2516 ± 0.0004 Å
• α: 90°
• β: 110.304 ± 0.007°
• γ: 90°
• Cell volume: 4551.7 ± 0.4 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0607
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No