Information card for entry 7720009

Structure parameters

• Formula: C39 H48 Fe2 N6 O7 Se2
• Calculated formula: C39 H48 Fe2 N6 O7 Se2
• Title of publication: Thermal Monomerization Unlocks 3/2↔5/2 Spin Crossover in a Kinetically Trapped High Spin Fe(III) Dimer
• Authors of publication: Dey, Bijoy; Titis, Jan; Mehta, Sakshi; Mondal, Abhishake; Chandrasekhar, Vadapalli
• Journal of publication: Dalton Transactions
• Year of publication: 2026
• a: 11.0509 ± 0.0006 Å
• b: 11.3802 ± 0.0006 Å
• c: 19.4658 ± 0.0007 Å
• α: 73.82 ± 0.004°
• β: 74.571 ± 0.004°
• γ: 63.611 ± 0.005°
• Cell volume: 2077.1 ± 0.2 ų
• Cell temperature: 100 ± 10 K
• Ambient diffraction temperature: 100 ± 10 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No