Information card for entry 1543907

Structure parameters

• Chemical name: [(18-crown-6)K]2[Co(dmit)2]
• Formula: C46 H80 Co K2 O16 S10
• Calculated formula: C46 H79 Co K2 O16 S10
• SMILES: [Co]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1
• 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: 9.8761 ± 0.0016 Å
• b: 17.519 ± 0.003 Å
• c: 37.155 ± 0.006 Å
• α: 90°
• β: 92.211 ± 0.005°
• γ: 90°
• Cell volume: 6423.7 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.88 K
• Number of distinct elements: 6
• 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: 0.1324
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.2647
• Weighted residual factors for all reflections included in the refinement: 0.3075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No