Information card for entry 4307941

Structure parameters

• Common name: (Et4N)2[22]*6CH3CN
• Formula: C36 H70 N4 S10 W2
• Calculated formula: C36 H70 N4 S10 W2
• SMILES: CC1S[W]23(SC=1C)(SC(=C(S2)C)C)S[W]12(SC(=C(S1)C)C)(SC(=C(S2)C)C)S3.C([N+](CC)(CC)CC)C.N#CC.C([N+](CC)(CC)CC)C.N#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: 11.3005 ± 0.0013 Å
• b: 15.3472 ± 0.0017 Å
• c: 14.9299 ± 0.0016 Å
• α: 90°
• β: 107.755 ± 0.002°
• γ: 90°
• Cell volume: 2466 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0675
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.298
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No