Information card for entry 7720008

Structure parameters

• Formula: C35 H38 Fe N5 O4 Se
• Calculated formula: C35 H38 Fe N5 O4 Se
• 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: 10.5373 ± 0.0011 Å
• b: 10.8063 ± 0.0011 Å
• c: 29.723 ± 0.003 Å
• α: 90°
• β: 90.486 ± 0.004°
• γ: 90°
• Cell volume: 3384.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No