Information card for entry 7038778

Structure parameters

• Formula: C48 H32 F18 Fe N O4
• Calculated formula: C48 H32 F18 Fe N O4
• SMILES: c12c(C[N]34Cc5c(c(c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc(c5)C)O[Fe]4(O2)([OH2])Oc2c(C3)cc(cc2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C)cc(cc1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C
• Title of publication: Redox flexibility of iron complexes supported by sulfur-based tris(o-methylenethiophenolato)amine relative to its tripodal oxygen-based congener.
• Authors of publication: Mondragón, Alexander; Martínez-Alanis, Paulina R; Aullón, Gabriel; Hernández-Ortega, Simón; Robles-Marín, Elvis; Flores-Alamo, Marcos; Ugalde-Saldívar, Víctor M; Castillo, Ivan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 24
• Pages of publication: 9996 - 10006
• a: 14.3142 ± 0.0011 Å
• b: 14.3683 ± 0.0009 Å
• c: 16.5139 ± 0.0016 Å
• α: 65.449 ± 0.008°
• β: 66.267 ± 0.008°
• γ: 61.594 ± 0.007°
• Cell volume: 2626.9 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 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: 0.179
• Residual factor for significantly intense reflections: 0.129
• Weighted residual factors for significantly intense reflections: 0.3601
• Weighted residual factors for all reflections included in the refinement: 0.398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No