Information card for entry 4300211

Structure parameters

• Formula: C23 H37 N O S5 W
• Calculated formula: C23 H37 N O S5 W
• SMILES: [N+](CC)(CC)(CC)CC.[W]12(Sc3ccccc3)(C#[O])(SC(=C(S1)C)C)SC(=C(S2)C)C
• Title of publication: Synthesis and Structures of Bis(dithiolene)-Tungsten(IV) Complexes Related to the Active Sites of Tungstoenzymes
• Authors of publication: Kie-Moon Sung; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 1275 - 1281
• a: 10.1257 ± 0.0002 Å
• b: 16.1756 ± 0.0001 Å
• c: 25.8216 ± 0.0005 Å
• α: 88.915 ± 0.001°
• β: 82.5°
• γ: 84.242 ± 0.001°
• Cell volume: 4171.89 ± 0.12 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4300206
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No