Information card for entry 4307944

Structure parameters

• Common name: (Et4N)2[21]*CH3CN
• Formula: C26 H55 Mo N3 S5
• Calculated formula: C26 H55 Mo N3 S5
• SMILES: [Mo]12(SC(C)=C(S1)C)(SC(=C(S2)C)C)=S.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.C(#N)C
• 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: 13.2009 ± 0.0009 Å
• b: 13.7465 ± 0.0009 Å
• c: 19.2673 ± 0.0013 Å
• α: 95.866 ± 0.001°
• β: 94.09 ± 0.001°
• γ: 90.356 ± 0.001°
• Cell volume: 3468.9 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1568
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No