Information card for entry 7720208

Structure parameters

• Formula: C48 H41 Fe2 N15 S6
• Calculated formula: C48 H41 Fe2 N15 S6
• Title of publication: Sub lattice driven spin state ordering and coordination elasticity in Fe(II) 1,3,4-thiadiazole complexes.
• Authors of publication: Becker, Jens-Georg; Sundaresan, Sriram; Hochdörffer, Tim; Wolny, Juliusz A.; Carrella, Luca M.; Schünemann, Volker; Rentschler, Eva
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2026
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 2833 - 2844
• a: 11.203 ± 0.007 Å
• b: 14.143 ± 0.011 Å
• c: 16.91 ± 0.013 Å
• α: 84.3 ± 0.06°
• β: 89.04 ± 0.06°
• γ: 79.39 ± 0.06°
• Cell volume: 2620 ± 3 ų
• Cell temperature: 240 K
• Ambient diffraction temperature: 240 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1551
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No