Information card for entry 7711510

Structure parameters

• Formula: C59.5 H36 Cl F30 N8 O10.5 S6 Yb Zn
• Calculated formula: C59.5 H36 Cl F30 N8 O10.5 S6 Yb Zn
• SMILES: CCCSC1=C(SCCC)SC(S1)=C1Sc2cc3c(cc2S1)N(C1c2cccc[n]2[Zn]24([O]=C(C(F)(F)F)C=C(C(F)(F)F)O2)([O]=C(C(F)(F)F)C=C(C(F)(F)F)O4)[N]3=1)Cc1cc2n3ccc[n]3[Yb]3456([O]=C(C(F)(F)F)C=C(C(F)(F)F)O3)([O]=C(C(F)(F)F)C=C(C(F)(F)F)O4)([O]=C(C(F)(F)F)C=C(C(F)(F)F)O5)[n]2c(c1)n1ccc[n]61.C(Cl)Cl.O
• Title of publication: Modulation of the magnetic and photophysical properties in 3d–4f and 4f–4f′ heterobimetallic complexes involving a tetrathiafulvalene-based ligand
• Authors of publication: Douib, Haiet; Flores Gonzalez, Jessica; Speed, Saskia; Montigaud, Vincent; Lefeuvre, Bertrand; Dorcet, Vincent; Riobé, François; Maury, Olivier; Gouasmia, Abdelkrim; Le Guennic, Boris; Cador, Olivier; Pointillart, Fabrice
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 12.64 ± 0.004 Å
• b: 26.082 ± 0.008 Å
• c: 26.38 ± 0.008 Å
• α: 101.645 ± 0.008°
• β: 90.606 ± 0.009°
• γ: 100.406 ± 0.009°
• Cell volume: 8368 ± 4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2264
• Residual factor for significantly intense reflections: 0.119
• Weighted residual factors for significantly intense reflections: 0.2754
• Weighted residual factors for all reflections included in the refinement: 0.3326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No