Information card for entry 7036546

Structure parameters

• Chemical name: (NEt4)2[WO(S2C6H3CONH-t-Bu)2]
• Formula: C38 H66 N4 O3 S4 W
• Calculated formula: C38 H66 N4 O3 S4 W
• SMILES: [W]12(Sc3c(S1)c(ccc3)C(=O)NC(C)(C)C)(Sc1c(S2)c(ccc1)C(=O)NC(C)(C)C)=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Significant differences of monooxotungsten(iv) and dioxotungsten(vi) benzenedithiolates containing two intramolecular NHS hydrogen bonds from molybdenum analogues.
• Authors of publication: Okamura, A Taka-Aki; Omi, Yui; Fujii, Manami; Tatsumi, Miki; Onitsuka, Kiyotaka
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 41
• Pages of publication: 18090 - 18100
• a: 8.865 ± 0.002 Å
• b: 16.289 ± 0.003 Å
• c: 29.929 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4321.8 ± 1.6 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No