Information card for entry 4307936

Structure parameters

• Common name: (Et4N)[24]
• Formula: C24 H44 N S8 Se W2
• Calculated formula: C24 H44 N S8 Se W2
• SMILES: [W]1234([Se][W]56([S]1C(=C(S3)C)C)([S]2C(=C(S5)C)C)SC(=C(S6)C)C)SC(=C(S4)C)C.[N+](CC)(CC)(CC)CC
• Title of publication: Synthesis and Structures of Bis(dithiolene)tungsten(IV,VI) Thiolate and Selenolate Complexes: Approaches to the Active Sites of Molybdenum and Tungsten Formate Dehydrogenases
• Authors of publication: Stanislav Groysman; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4090 - 4102
• a: 10.0347 ± 0.0018 Å
• b: 16.524 ± 0.003 Å
• c: 20.663 ± 0.004 Å
• α: 90°
• β: 95.856 ± 0.004°
• γ: 90°
• Cell volume: 3408.3 ± 1.1 ų
• Cell temperature: 353 ± 2 K
• Ambient diffraction temperature: 353 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No