Information card for entry 7101149

Structure parameters

• Formula: C46 H44 Cl4 Fe2 N24 Ni O4
• Calculated formula: C46 H44 Cl4 Fe2 N24 Ni O4
• SMILES: c12cc(c(cc2N2[Fe]3([n]4c(cccc4)C(=O)N13)([n]1c(C2=O)cccc1)(N=N#[N][Ni]123([NH]4CC[NH]1CCC[NH]3CC[NH]2CCC4)[N]#N=N[Fe]123([n]4c(cccc4)C(=O)N1c1cc(c(cc1N2C(=O)c1[n]3cccc1)Cl)Cl)N=N#N)N=N#N)Cl)Cl
• Title of publication: Rational design of azide-bridged bimetallic complexes. Crystal Structure and magnetic properties of FeIIIMFeIII (M=NiII and CuII) trinuclear species
• Authors of publication: Enrique Colacio; Jean-Pierre Costes; Jose M. Dominguez-Vera; Ikram Ben Maimoun; Jose Suarez-Varela
• Journal of publication: Chemical Communications
• Year of publication: 2005
• Journal issue: 4
• a: 9.787 ± 0.003 Å
• b: 13.274 ± 0.004 Å
• c: 20.682 ± 0.006 Å
• α: 90°
• β: 95.242 ± 0.007°
• γ: 90°
• Cell volume: 2675.5 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1528
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No