Information card for entry 1543906

Structure parameters

• Chemical name: [bis(triphenylphosphine)iminium]2[Co(dmit)2]
• Formula: C78 H60 Co N2 P4 S10
• Calculated formula: C78 H60 Co N2 P4 S10
• SMILES: [Co]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 9.6545 ± 0.0004 Å
• b: 20.7093 ± 0.001 Å
• c: 35.6868 ± 0.0014 Å
• α: 90°
• β: 90.969 ± 0.003°
• γ: 90°
• Cell volume: 7134.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0656
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No