Information card for entry 7032838

Structure parameters

• Formula: C144 H168 Fe2 N24 O33
• Calculated formula: C96 H48 Fe2 N8 O17
• SMILES: c1c2=C(c3ccc4=C(c5n6c(cc5)C(=c5[n]7[Fe]6(n2c(=C(c7cc5)c2ccc(cc2)C(=O)[O-])c1)([n]34)O[Fe]123[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2ccc(=C(c4cc5)c4ccc(cc4)C(=O)[O-])n12)c1ccc(cc1)C(=O)[O-])cc3)c1ccc(cc1)C(=O)[O-])cc6)c1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(=O)[O-]
• Title of publication: Heterogeneous catalytic properties of unprecedented μ-O-[FeTCPP]2 dimers (H2TCPP = meso-tetra(4-carboxyphenyl)porphyrin): an unusual superhyperfine EPR structure.
• Authors of publication: Fidalgo-Marijuan, Arkaitz; Barandika, Gotzone; Bazán, Begoña; Urtiaga, Miren Karmele; Larrea, Edurne S.; Iglesias, Marta; Lezama, Luis; Arriortua, María Isabel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 1
• Pages of publication: 213 - 222
• a: 39.334 ± 0.0004 Å
• b: 19.8329 ± 0.0002 Å
• c: 16.0292 ± 0.0002 Å
• α: 90°
• β: 98.418 ± 0.001°
• γ: 90°
• Cell volume: 12369.8 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1867
• Weighted residual factors for all reflections included in the refinement: 0.2025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No