Information card for entry 4334885

Structure parameters

• Formula: C20 H20 N2 O3 S8
• Calculated formula: C20 H18 N2 O3 S8
• SMILES: O.S1C(=C(SC1=C1SC(=C(S1)SC)SC)SCc1n(=O)cccc1)SCc1n(=O)cccc1
• 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: 8.3312 ± 0.0003 Å
• b: 9.1008 ± 0.0002 Å
• c: 17.5597 ± 0.0007 Å
• α: 82.012 ± 0.002°
• β: 80.795 ± 0.002°
• γ: 77.391 ± 0.002°
• Cell volume: 1275.04 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1516
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1926
• Weighted residual factors for all reflections included in the refinement: 0.2535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No