Information card for entry 7133368

Structure parameters

• Formula: C40 H36 Fe2 N4 S4
• Calculated formula: C40 H36 Fe2 N4 S4
• Title of publication: Modulation of Fe-Fe distance and spin in diiron complexes using tetradentate ligands with different flanking donors.
• Authors of publication: Spielvogel, Kyle D.; Campbell, Emily J.; Chowdhury, Sabyasachi Roy; Benner, Florian; Demir, Selvan; Hatzis, Gillian P.; Petras, Hayley R.; Sembukuttiarachchige, Dunya; Shepherd, James J.; Thomas, Christine M.; Vlaisavljevich, Bess; Daly, Scott R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 64
• Pages of publication: 8399 - 8402
• a: 14.7925 ± 0.0018 Å
• b: 12.1411 ± 0.0015 Å
• c: 20.679 ± 0.003 Å
• α: 90°
• β: 93.443 ± 0.005°
• γ: 90°
• Cell volume: 3707.2 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 5
• 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: 0.0498
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No