Information card for entry 4329948

Structure parameters

• Formula: C58 H38 Cl4 N18 O24 S8 Zn2
• Calculated formula: C58 H38 Cl4 N18 O24 S8 Zn2
• SMILES: C1=CSC(S1)=C1SC=C(c2nc3nc(n2)N2c4[n](cccc4)[Zn]4([n]5c2cccc5)([n]2c(N(c5nc(C6=CSC(=C7SC=CS7)S6)nc(n5)N5c6[n](cccc6)[Zn]6([n]7c(N3c3[n]6cccc3)cccc7)([n]3c5cccc3)([OH2])[OH2])c3[n]4cccc3)cccc2)([OH2])[OH2])S1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O
• 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: 11.349 ± 0.004 Å
• b: 16.196 ± 0.0016 Å
• c: 21.525 ± 0.004 Å
• α: 90 ± 0.012°
• β: 91.132 ± 0.018°
• γ: 90 ± 0.017°
• Cell volume: 3955.7 ± 1.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.138
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.2258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No