Information card for entry 7017346

Structure parameters

• Formula: C52 H46 Fe2 N12 O6
• Calculated formula: C52 H46 Fe2 N12 O6
• SMILES: C\1=N/n2c[n](nc2)[Fe]234([N](=Cc5c(O3)cccc5)[C@H](C[N]2=Cc2ccccc2O4)C)Oc2ccccc2/C=N/n2cn[n]([Fe]345([N](=Cc6c(O4)cccc6)[C@@H](C[N]3=Cc3ccccc3O5)C)Oc3ccccc13)c2
• Title of publication: Dinuclear and 1D iron(iii) Schiff base complexes bridged by 4-salicylideneamino-1,2,4-triazolate: X-ray structures and magnetic properties.
• Authors of publication: Herchel, Radovan; Pavelek, Lubomír; Trávníček, Zdeněk
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 44
• Pages of publication: 11896 - 11903
• a: 8.1712 ± 0.0003 Å
• b: 11.495 ± 0.0003 Å
• c: 13.7935 ± 0.0004 Å
• α: 101.421 ± 0.002°
• β: 106.585 ± 0.003°
• γ: 104.783 ± 0.003°
• Cell volume: 1148.17 ± 0.07 ų
• Cell temperature: 100 ± 2 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: 0.0574
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No