Information card for entry 7712176

Structure parameters

• Formula: C8 H16 Fe Li N6 O7 S2
• Calculated formula: C8 H16 Fe Li N6 O7 S2
• SMILES: [Fe]1234(SC(=N[N]3=C(C(=[O][Li]([OH2])([OH2])[OH2])O1)C)N)SC(=N[N]4=C(C(=O)O2)C)N
• Title of publication: First crystal structure of an Fe(III) anionic complex based on a pyruvic acid thiosemicarbazone ligand with Li⁺: synthesis, features of magnetic behavior and theoretical analysis.
• Authors of publication: Blagov, Maxim A.; Spitsyna, Nataliya G.; Ovanesyan, Nikolai S.; Lobach, Anatolii S.; Zorina, Leokadiya V.; Simonov, Sergey V.; Zakharov, Konstantin V.; Vasiliev, Alexander N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1806 - 1819
• a: 8.07939 ± 0.00018 Å
• b: 10.246 ± 0.0002 Å
• c: 11.358 ± 0.0003 Å
• α: 96.831 ± 0.0018°
• β: 110.156 ± 0.002°
• γ: 99.2511 ± 0.0018°
• Cell volume: 855.61 ± 0.04 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0332
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No