Information card for entry 4340657

Structure parameters

• Formula: C30 H36 B2 Cu2 F8 N6 S2
• Calculated formula: C30 H36 B2 Cu2 F8 N6 S2
• SMILES: [Cu]123[S]([S]4[Cu]56[N](CC4)(Cc4cccc[n]54)CCc4cccc[n]64)CC[N]1(Cc1cccc[n]21)CCc1cccc[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: 11.8258 ± 0.0003 Å
• b: 12.257 ± 0.0003 Å
• c: 13.6442 ± 0.0003 Å
• α: 110.331 ± 0.002°
• β: 97.108 ± 0.0019°
• γ: 108.254 ± 0.002°
• Cell volume: 1700.06 ± 0.08 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No