Information card for entry 4345566

Structure parameters

• Formula: C40 H60 Co N2 S4
• Calculated formula: C40 H60 Co N2 S4
• SMILES: [Co](Sc1ccccc1)(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)4](2-) Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and ab Initio Electronic Structure Calculations.
• Authors of publication: Suturina, Elizaveta A.; Nehrkorn, Joscha; Zadrozny, Joseph M.; Liu, Junjie; Atanasov, Mihail; Weyhermüller, Thomas; Maganas, Dimitrios; Hill, Stephen; Schnegg, Alexander; Bill, Eckhard; Long, Jeffrey R.; Neese, Frank
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 3102 - 3118
• a: 11.8028 ± 0.0013 Å
• b: 22.44 ± 0.003 Å
• c: 14.679 ± 0.002 Å
• α: 90°
• β: 93.168 ± 0.002°
• γ: 90°
• Cell volume: 3881.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No