Information card for entry 4334887

Structure parameters

• Formula: C70 H38 Dy2 F36 N4 O16 S16
• Calculated formula: C70 H38 Dy2 F36 N4 O16 S16
• SMILES: c1cccc2CSC3=C(SC(=C4SC5=C(SCCS5)S4)S3)SCc3ccccn3=[O][Dy]345([O]=n6ccccc6CSC6=C(SC(=C7SC8=C(SCCS8)S7)S6)SCc6cccc[n]6=[O][Dy]678([O]=n12)(OC(=CC(C(F)(F)F)=[O]6)C(F)(F)F)(OC(=CC(=[O]7)C(F)(F)F)C(F)(F)F)[O]=C(C(F)(F)F)C=C(C(F)(F)F)O8)(OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)([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
• Title of publication: A Series of Tetrathiafulvalene-Based Lanthanide Complexes Displaying Either Single Molecule Magnet or Luminescence-Direct Magnetic and Photo-Physical Correlations in the Ytterbium Analogue
• Authors of publication: Fabrice Pointillart; Boris Le Guennic; Thomas Cauchy; Stéphane Golhen; Olivier Cador; Olivier Maury; Lahcène Ouahab
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 5978 - 5990
• a: 38.2055 ± 0.0016 Å
• b: 19.9095 ± 0.0007 Å
• c: 37.6513 ± 0.0016 Å
• α: 90°
• β: 119.374 ± 0.0019°
• γ: 90°
• Cell volume: 24957.6 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1329
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.2063
• Weighted residual factors for all reflections included in the refinement: 0.2632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No