Information card for entry 7061029

Structure parameters

• Formula: C44 H32 N4 S8
• Calculated formula: C44 H32 N4 S8
• SMILES: C1(SC(=C(S1)SC)SC)=C1c2cc(c(cc2C(c2cc(c(cc12)c1ccncc1)c1ccncc1)=C1SC(=C(S1)SC)SC)c1ccncc1)c1ccncc1
• Title of publication: Comparing the self-assembly processes of two redox-active exTTF-based regioisomer ligands
• Authors of publication: Dekhtiarenko, Maksym; Allain, Magali; Carré, Vincent; Aubriet, Frédéric; Voitenko, Zoia; Sallé, Marc; Goeb, Sébastien
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 45
• Pages of publication: 21015 - 21019
• a: 13.6654 ± 0.0002 Å
• b: 14.8503 ± 0.0002 Å
• c: 20.1186 ± 0.0003 Å
• α: 90°
• β: 92.85 ± 0.001°
• γ: 90°
• Cell volume: 4077.72 ± 0.1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No