Information card for entry 7036548

Structure parameters

• Chemical name: (NEt4)2[W2O5(1,2-S2-3-t-BuNHCOC6H3)2]-2Et2O
• Formula: C46 H86 N4 O9 S4 W2
• Calculated formula: C46 H86 N4 O9 S4 W2
• SMILES: N(C(=O)c1c2c(ccc1)S[W](=O)(=O)(S2)O[W]1(=O)(=O)Sc2c(c(ccc2)C(=O)NC(C)(C)C)S1)C(C)(C)C.[N+](CC)(CC)(CC)CC.O(CC)CC.[N+](CC)(CC)(CC)CC.O(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: 17.9606 ± 0.0014 Å
• b: 8.7047 ± 0.0008 Å
• c: 18.3212 ± 0.0014 Å
• α: 90°
• β: 91.438 ± 0.005°
• γ: 90°
• Cell volume: 2863.5 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections included in the refinement: 0.0437
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No