Information card for entry 4307938

Structure parameters

• Common name: (Et4N)2[23]
• Formula: C44 H82 N8 S8 Se2 W2
• Calculated formula: C44 H82 N8 S8 Se2 W2
• SMILES: [W]123([Se][W]45([Se]1)(SC(=C(S4)C)C)SC(=C(S5)C)C)(SC(=C(S3)C)C)SC(=C(S2)C)C.N#CC.CC#N.C(#N)C.C(#N)C.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.C(#N)C.CC#N
• 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: 10.9708 ± 0.0015 Å
• b: 11.675 ± 0.0013 Å
• c: 13.7319 ± 0.0015 Å
• α: 69.463 ± 0.002°
• β: 68.356 ± 0.002°
• γ: 70.839 ± 0.002°
• Cell volume: 1490.5 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No