Information card for entry 7711508

Structure parameters

• Formula: C64 H36 F36 N8 O12 Pr S6 Yb
• Calculated formula: C64 H36 F36 N8 O12 Pr S6 Yb
• SMILES: [Pr]12345([n]6cccn6c6cc(Cn7c8cc9SC(Sc9cc8[n]8[Yb]9%10%11(OC(=CC(C(F)(F)F)=[O]9)C(F)(F)F)([O]=C(C(F)(F)F)C=C(C(F)(F)F)O%10)([n]9c(c78)cccc9)[O]=C(C(F)(F)F)C=C(O%11)C(F)(F)F)=C7SC(=C(SCCC)S7)SCCC)cc([n]16)n1ccc[n]21)([O]=C(C(F)(F)F)C=C(O3)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O4)C(F)(F)F)[O]=C(C(F)(F)F)C=C(O5)C(F)(F)F
• 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: 22.487 ± 0.005 Å
• b: 12.711 ± 0.002 Å
• c: 33.458 ± 0.007 Å
• α: 90°
• β: 100.768 ± 0.007°
• γ: 90°
• Cell volume: 9395 ± 3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• 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: 0.2539
• Residual factor for significantly intense reflections: 0.2085
• Weighted residual factors for significantly intense reflections: 0.5164
• Weighted residual factors for all reflections included in the refinement: 0.5314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.911
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No