Information card for entry 7711505

Structure parameters

• Formula: C70 H50 F36 N8 Nd2 O12 S6
• Calculated formula: C70 H50 F36 N8 Nd2 O12 S6
• SMILES: [Nd]1234([O]=C(C=C(O1)C(F)(F)F)C(F)(F)F)([O]=C(C=C(O3)C(F)(F)F)C(F)(F)F)([n]1c(c3n(c5c([n]23)cc2SC(Sc2c5)=C2SC(=C(S2)SCCC)SCCC)Cc2cc3[n]5[Nd]678(OC(=CC(=[O]7)C(F)(F)F)C(F)(F)F)(OC(=CC(=[O]6)C(F)(F)F)C(F)(F)F)([n]6n3ccc6)([O]=C(C(F)(F)F)C=C(O8)C(F)(F)F)[n]3n(c5c2)ccc3)cccc1)[O]=C(C=C(O4)C(F)(F)F)C(F)(F)F.CCCCCC
• 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: 22.811 ± 0.004 Å
• b: 12.634 ± 0.002 Å
• c: 31.848 ± 0.006 Å
• α: 90°
• β: 103.311 ± 0.005°
• γ: 90°
• Cell volume: 8932 ± 3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.3731
• Residual factor for significantly intense reflections: 0.1399
• Weighted residual factors for significantly intense reflections: 0.2268
• Weighted residual factors for all reflections included in the refinement: 0.3117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No