Information card for entry 7720207

Structure parameters

• Formula: C29 H34 B2 Fe N9.5 S
• Calculated formula: C29 H34 B2 Fe N9.5 S
• 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: 30.9617 ± 0.0007 Å
• b: 12.1406 ± 0.0002 Å
• c: 17.1318 ± 0.0004 Å
• α: 90°
• β: 107.055 ± 0.002°
• γ: 90°
• Cell volume: 6156.5 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No