Information card for entry 7719284

Structure parameters

• Formula: C8 H12 Fe N6 O4 S2
• Calculated formula: C8 H12 Fe N6 O4 S2
• Title of publication: The magneto-structural correlations of ferric and ferrous neutral complexes with the pyruvic acid thiosemicarbazone ligand.
• Authors of publication: Blagov, Maxim A.; Lobach, Anatoly S.; Zorina, Leokadiya V.; Simonov, Sergey V.; Zakharov, Konstantin V.; Vasiliev, Alexander N.; Spitsyna, Nataliya G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 38
• Pages of publication: 14427 - 14439
• a: 9.5246 ± 0.0005 Å
• b: 12.705 ± 0.0008 Å
• c: 12.0492 ± 0.0007 Å
• α: 90°
• β: 96.761 ± 0.006°
• γ: 90°
• Cell volume: 1447.93 ± 0.15 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No