Information card for entry 1543905

Structure parameters

• Chemical name: tetrabutylammonium cobalt bis-dmit
• Formula: C38 H72 Co N2 S10
• Calculated formula: C38 H72 Co N2 S10
• SMILES: [Co]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Transformation of the coordination complex [Co(C3S5)2]2−from a molecular magnet to a potential qubit
• Authors of publication: Fataftah, Majed S.; Coste, Scott C.; Vlaisavljevich, Bess; Zadrozny, Joseph M.; Freedman, Danna E.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 6160
• a: 18.3767 ± 0.0016 Å
• b: 8.6094 ± 0.0007 Å
• c: 31.158 ± 0.003 Å
• α: 90°
• β: 100.972 ± 0.005°
• γ: 90°
• Cell volume: 4839.5 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.95 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No