Information card for entry 7709605

Structure parameters

• Formula: C14 H11 N3 O2 S
• Calculated formula: C14 H11 N3 O2 S
• SMILES: c12c(cccc1/N=C/c1cccc(c1O)OC)nsn2
• 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: 12.5784 ± 0.0004 Å
• b: 5.2311 ± 0.0001 Å
• c: 19.7962 ± 0.0007 Å
• α: 90°
• β: 105.161 ± 0.003°
• γ: 90°
• Cell volume: 1257.23 ± 0.07 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0342
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No