Information card for entry 4340658

Structure parameters

• Formula: C32 H40 B2 Cu2 F8 N6 S2
• Calculated formula: C32 H40 B2 Cu2 F8 N6 S2
• SMILES: [Cu]123[S]4[S]([Cu]56[N](CC4)(Cc4cccc(C)[n]54)Cc4cccc(C)[n]64)CC[N]1(Cc1cccc(C)[n]21)Cc1cccc(C)[n]31.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Thermodynamics of the Cu(II) μ-Thiolate and Cu(I) Disulfide Equilibrium: A Combined Experimental and Theoretical Study.
• Authors of publication: Ording-Wenker, Erica C M; van der Plas, Martijn; Siegler, Maxime A.; Bonnet, Sylvestre; Bickelhaupt, F. Matthias; Fonseca Guerra, Célia; Bouwman, Elisabeth
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 8494 - 8504
• a: 11.3108 ± 0.0005 Å
• b: 28.842 ± 0.0011 Å
• c: 11.9924 ± 0.0004 Å
• α: 90°
• β: 104.604 ± 0.004°
• γ: 90°
• Cell volume: 3785.8 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No