Information card for entry 7054082

Structure parameters

• Formula: C27 H26 Cl2 N4 O2 S8 Zn
• Calculated formula: C26 H22 Cl2 N4 O S8 Zn
• SMILES: C1(SC(=C(S1)SC)SCC(=O)Nc1cc2c3cccc[n]3[Zn]3(Cl)(Cl)[n]2c(c1)c1cccc[n]31)=C1SC(=C(S1)SC)SC
• Title of publication: Terpyridine‒tetrathiafulvalene hybrid ligands and their electroactive metal complexes
• Authors of publication: Belhadj, Esmah; El-Ghayoury, Abdelkrim; Ripaud, Emilie; Zorina, Leokadiya; Allain, Magali; Batail, Patrick; Mazari, Miloud; Sallé, Marc
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 5
• Pages of publication: 1427
• a: 8.199 ± 0.0008 Å
• b: 11.455 ± 0.001 Å
• c: 19.958 ± 0.002 Å
• α: 96.439 ± 0.007°
• β: 90.342 ± 0.007°
• γ: 110.707 ± 0.008°
• Cell volume: 1740.2 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No