Information card for entry 4329949

Structure parameters

• Formula: C29 H19 Cl4 N9 O S4 Zn2
• Calculated formula: C29 H19 Cl4 N9 O S4 Zn2
• SMILES: c1(nc(nc(C2=CSC(=C3SC=CS3)S2)n1)N1c2cccc[n]2[Zn]([n]2c1cccc2)(Cl)(Cl)[OH2])N1c2cccc[n]2[Zn]([n]2c1cccc2)(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: 11.4652 ± 0.0015 Å
• b: 13.1499 ± 0.0019 Å
• c: 13.393 ± 0.0016 Å
• α: 66.093 ± 0.009°
• β: 81.184 ± 0.01°
• γ: 76.518 ± 0.01°
• Cell volume: 1791.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0954
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No