Information card for entry 7133367

Structure parameters

• Formula: C52 H48 Fe2 N4 S4
• Calculated formula: C52 H48 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: 11.2216 ± 0.0011 Å
• b: 12.4643 ± 0.0012 Å
• c: 19.1311 ± 0.0019 Å
• α: 72.756 ± 0.005°
• β: 80.477 ± 0.005°
• γ: 67.034 ± 0.005°
• Cell volume: 2349.2 ± 0.4 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 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: 0.0607
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No