Information card for entry 7717461

Structure parameters

• Formula: C8 H13 Fe N6 O5 S2
• Calculated formula: C8 H13 Fe N6 O5 S2
• Title of publication: The hydrate of a neutral iron(III) complex based on the pyruvic acid thiosemicarbazone ligand with abrupt spin-crossover with <i>T</i>_1/2 = 340 K and a wide hysteresis loop of 45 K.
• Authors of publication: Blagov, Maxim A.; Akimov, Alexander V.; 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: 2024
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 346 - 356
• a: 11.2865 ± 0.0002 Å
• b: 10.4627 ± 0.0002 Å
• c: 12.9417 ± 0.0002 Å
• α: 90°
• β: 102.964 ± 0.0018°
• γ: 90°
• Cell volume: 1489.3 ± 0.05 ų
• Cell temperature: 350 ± 1 K
• Ambient diffraction temperature: 350 ± 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: 0.0493
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0848
• 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