Information card for entry 7717460

Structure parameters

• Formula: C8 H13 Fe N6 O5 S2
• Calculated formula: C8 H13 Fe N6 O5 S2
• Title of publication: Hydrate of neutral iron(III) complex based on pyruvic acid thiosemicarbazone ligand with abrupt spin-crossover with T1/2=340 K and wide hysteresis loop of 45 K
• Authors of publication: Blagov, Maxim Andreevich; Akimov, Alexander V.; Lobach, Anatoly S.; Zorina, Leokadiya; Simonov, Sergey; Zakharov, Konstantin; Vasiliev, Alexander; Spitsyna, Natalia
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 11.1829 ± 0.0003 Å
• b: 10.4546 ± 0.0003 Å
• c: 12.7936 ± 0.0003 Å
• α: 90°
• β: 102.816 ± 0.003°
• γ: 90°
• Cell volume: 1458.47 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No