Information card for entry 4329947

Structure parameters

• Formula: C25 H14 Cl2 N6 S8 Zn
• Calculated formula: C25 H14 Cl2 N6 S8 Zn
• SMILES: c1cc[n]2c(c1)N(c1nc(C3=CSC(=C4SC=CS4)S3)nc(C3=CSC(=C4SC=CS4)S3)n1)c1cccc[n]1[Zn]2(Cl)Cl
• Title of publication: Tetrathiafulvalene-Triazine-Dipyridylamines as Multifunctional Ligands for Electroactive Complexes: Synthesis, Structures, and Theoretical Study
• Authors of publication: Diana G. Branzea; Arnaud Fihey; Thomas Cauchy; Abdelkrim El-Ghayoury; Narcis Avarvari
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8545 - 8556
• a: 8.9316 ± 0.0006 Å
• b: 13.2988 ± 0.0012 Å
• c: 13.6163 ± 0.0011 Å
• α: 83.468 ± 0.006°
• β: 82.751 ± 0.006°
• γ: 85.655 ± 0.007°
• Cell volume: 1590.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No