Information card for entry 7711503

Structure parameters

• Formula: C61 H39 Cl4 Dy F30 Mn N8 O10 S6
• Calculated formula: C61 H39 Cl4 Dy F30 Mn N8 O10 S6
• SMILES: CCCSC1=C(SCCC)SC(=C2Sc3c(S2)cc2c(c3)n(c3c4cccc[n]4[Mn]45([n]23)(OC(=CC(C(F)(F)F)=[O]4)C(F)(F)F)[O]=C(C(F)(F)F)C=C(C(F)(F)F)O5)Cc2cc3n4ccc[n]4[Dy]4567([n]3c(c2)n2ccc[n]42)([O]=C(C(F)(F)F)C=C(C(F)(F)F)O5)(OC(=CC(C(F)(F)F)=[O]6)C(F)(F)F)OC(=CC(C(F)(F)F)=[O]7)C(F)(F)F)S1.C(Cl)Cl.C(Cl)Cl
• 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: 12.813 ± 0.002 Å
• b: 17.119 ± 0.003 Å
• c: 19.788 ± 0.004 Å
• α: 86.381 ± 0.006°
• β: 89.219 ± 0.006°
• γ: 76.672 ± 0.006°
• Cell volume: 4215.1 ± 1.3 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: 0.1908
• Residual factor for significantly intense reflections: 0.1441
• Weighted residual factors for significantly intense reflections: 0.3569
• Weighted residual factors for all reflections included in the refinement: 0.3908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No