Information card for entry 4334886

Structure parameters

• Formula: C70 H42 F36 N4 O18 Pr2 S16
• Calculated formula: C70 H38 F36 N4 O18 Pr2 S16
• SMILES: c1cccc2CSC3=C(SC(=C4SC5=C(SCCS5)S4)S3)SCc3ccccn3=[O][Pr]345([O]=n6ccccc6CSC6=C(SC(=C7SC8=C(SCCS8)S7)S6)SCc6ccccn6=[O][Pr]678([O]=n12)(OC(=CC(=[O]6)C(F)(F)F)C(F)(F)F)(OC(=CC(C(F)(F)F)=[O]7)C(F)(F)F)(OC(=CC(=[O]8)C(F)(F)F)C(F)(F)F)[OH2])([O]=C(C(F)(F)F)C=C(C(F)(F)F)O3)(OC(=CC(=[O]4)C(F)(F)F)C(F)(F)F)(OC(=CC(=[O]5)C(F)(F)F)C(F)(F)F)[OH2]
• 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: 20.3152 ± 0.0008 Å
• b: 28.2622 ± 0.001 Å
• c: 39.7252 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22808.3 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 56
• Hermann-Mauguin space group symbol: P n a a
• Hall space group symbol: -P 2ac 2bc
• Residual factor for all reflections: 0.1746
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.2291
• Weighted residual factors for all reflections included in the refinement: 0.3069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No