Information card for entry 7709606

Structure parameters

• Formula: C29 H22 Cl2 Co N6 O4 S2
• Calculated formula: C29 H22 Cl2 Co N6 O4 S2
• SMILES: c12c3cccc1[N]1=Cc4cccc(c4O[Co]451([n]2sn3)[n]1c2c(cccc2[N]4=Cc2cccc(c2O5)OC)ns1)OC.C(Cl)Cl
• Title of publication: Field-induced mononuclear cobalt(II) single-molecule magnet (SMM) based on a benzothiadiazole-ortho-vanillin ligand
• Authors of publication: Plyuta, Nataliya; Petrusenko, Svitlana R.; Kokozay, Vladimir; Cauchy, Thomas; Lloret, Francesc; Julve, Miguel; Cano, Joan; Avarvari, Narcis
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 11.0894 ± 0.0007 Å
• b: 12.3519 ± 0.0008 Å
• c: 13.0378 ± 0.0008 Å
• α: 90.231 ± 0.005°
• β: 111.019 ± 0.006°
• γ: 114.765 ± 0.006°
• Cell volume: 1488.4 ± 0.2 ų
• Cell temperature: 149.3 ± 0.4 K
• Ambient diffraction temperature: 149.3 ± 0.4 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1852
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No