Information card for entry 4348932

Structure parameters

• Formula: C20 H16 N2 O5 S6
• Calculated formula: C20 H16 N2 O5 S6
• SMILES: S(C1=C(SC(S1)=C1SC2=C(S1)OCCO2)SCc1n(=O)cccc1)Cc1n(=O)cccc1.O
• Title of publication: Magnetic and photo-physical investigations into DyIII and YbIII complexes involving tetrathiafulvalene ligand
• Authors of publication: Soussi, K.; Jung, J.; Pointillart, F.; Le Guennic, B.; Lefeuvre, B.; Golhen, S.; Cador, O.; Guyot, Y.; Maury, O.; Ouahab, L.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 12
• Pages of publication: 1105
• a: 13.2244 ± 0.0003 Å
• b: 12.1843 ± 0.0004 Å
• c: 15.3079 ± 0.0004 Å
• α: 90°
• β: 107.908 ± 0.002°
• γ: 90°
• Cell volume: 2347.06 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No