Information card for entry 2017811

Structure parameters

• Chemical name: bis(4-amino-3,5-di-2-pyridyl-4<i>H</i>-1,2,4-triazole)diaquairon(II) bis(1,1,3,3-tetracyano-2-methylsulfanylpropenide)
• Formula: C40 H30 Fe N20 O2 S2
• Calculated formula: C40 H30 Fe N20 O2 S2
• SMILES: [Fe]12([OH2])([OH2])([n]3ccccc3c3[n]1nc(n3N)c1ncccc1)[n]1ccccc1c1[n]2nc(n1N)c1ncccc1.S(C(=C(C#N)C#N)[C-](C#N)C#N)C.S(C(=C(C#N)C#N)[C-](C#N)C#N)C
• Title of publication: A new coordination complex based on a polynitrile ligand: bis(4-amino-3,5-di-2-pyridyl-4<i>H</i>-1,2,4-triazole)diaquairon(II) bis(1,1,3,3-tetracyano-2-methylsulfanylpropenide)
• Authors of publication: Setifi, Zouaoui; Gaamoune, Bachir; Stoeckli-Evans, Helen; Rouag, Djamil-Azzeddine; Setifi, Fatima
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: m286 - m289
• a: 17.006 ± 0.0004 Å
• b: 7.957 ± 0.0002 Å
• c: 31.76 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4297.66 ± 0.16 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes