Information card for entry 4329946

Structure parameters

• Formula: C25 H14 N6 S8
• Calculated formula: C25 H14 N6 S8
• SMILES: S1C(=CSC1=C1SC=CS1)c1nc(nc(N(c2ncccc2)c2ncccc2)n1)C1=CSC(S1)=C1SC=CS1
• 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: 8.711 ± 0.001 Å
• b: 29.08 ± 0.005 Å
• c: 10.925 ± 0.002 Å
• α: 90 ± 0.013°
• β: 96.941 ± 0.011°
• γ: 90 ± 0.015°
• Cell volume: 2747.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1656
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No