Information card for entry 7020856

Structure parameters

• Formula: C28 H52 N2 O10 S4 W
• Calculated formula: C28 H52 N2 O10 S4 W
• SMILES: [W]12(SC(=C(S1)C(=O)OC)C(=O)OC)(SC(=C(S2)C(=O)OC)C(=O)OC)(=O)=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: A new series of bis(ene-1,2-dithiolato)tungsten(iv), -(v), -(vi) complexes as reaction centre models of tungsten enzymes: Preparation, crystal structures and spectroscopic properties.
• Authors of publication: Sugimoto, Hideki; Hatakeda, Kohei; Toyota, Kazuo; Tatemoto, Susumu; Kubo, Minoru; Ogura, Takashi; Itoh, Shinobu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 9
• Pages of publication: 3059 - 3070
• a: 21.7443 ± 0.0007 Å
• b: 10.8658 ± 0.0003 Å
• c: 31.2865 ± 0.0009 Å
• α: 90°
• β: 98.9885 ± 0.0009°
• γ: 90°
• Cell volume: 7301.3 ± 0.4 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No