Information card for entry 7721141

Structure parameters

• Formula: C39.45 H48 Fe4 N14 O26.45
• Calculated formula: C39.45 H48 Fe4 N14 O26.45
• Title of publication: Novel Fe₄ cluster topology from a new hexadentate chelate: magnetic analysis by experimental, DFT, and magnetostructural correlation methods.
• Authors of publication: Diodati, Alexander; Brantley, ChristiAnna L; Peralta, Juan E.; Figueroa, Amelia; Dobrzycki, Lukasz; Abboud, Khalil A.; Christou, George
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2026
• a: 11.7185 ± 0.0006 Å
• b: 15.6075 ± 0.0008 Å
• c: 17.1348 ± 0.0009 Å
• α: 64.95 ± 0.002°
• β: 89.803 ± 0.002°
• γ: 85.457 ± 0.002°
• Cell volume: 2828.6 ± 0.3 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0639
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No