Information card for entry 4348200

Structure parameters

• Formula: C8 H22 N12 O6 S4 Zn
• Calculated formula: C8 H22 N12 O6 S4 Zn
• SMILES: C(N)(N)=[S][Zn]([S]=C(N)N)([S]=C(N)N)[S]=C(N)N.C(#N)C.N(=O)(=O)[O-].C(#N)C.N(=O)(=O)[O-]
• Title of publication: What Controls the Sign and Magnitude of Magnetic Anisotropy in Tetrahedral Cobalt(II) Single-Ion Magnets?
• Authors of publication: Vaidya, Shefali; Tewary, Subrata; Singh, Saurabh Kumar; Langley, Stuart K.; Murray, Keith S.; Lan, Yanhua; Wernsdorfer, Wolfgang; Rajaraman, Gopalan; Shanmugam, Maheswaran
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 19
• Pages of publication: 9564 - 9578
• a: 18.721 ± 0.008 Å
• b: 10.223 ± 0.004 Å
• c: 12.798 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2449.3 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No