Information card for entry 7203805

Structure parameters

• Formula: C64 H28 Cu3 N12 S24 Se12
• Calculated formula: C64 H28 Cu3 N12 S24 Se12
• SMILES: [Cu]12([Se]c3nccnc3[Se]1)[Se]c1nccnc1[Se]2.[Cu]12([Se]c3nccnc3[Se]1)[Se]c1nccnc1[Se]2.[Cu]12([Se]c3nccnc3[Se]1)[Se]c1nccnc1[Se]2.S1C(Sc2c1csc2)=C1Sc2c(S1)csc2.S1C(Sc2c1csc2)=C1Sc2c(S1)csc2.S1C(Sc2c1csc2)=C1Sc2c(S1)csc2.S1C(Sc2c1csc2)=C1Sc2c(S1)csc2
• Title of publication: Multistability in a family of DT‒TTF organic radical based compounds (DT‒TTF)4[M(L)2]3 (M = Au, Cu; L = pds, pdt, bdt)
• Authors of publication: Dias, João C.; Ribas, Xavi; Morgado, Jorge; Seiça, João; Lopes, Elsa B.; Santos, Isabel C.; Henriques, Rui T.; Almeida, Manuel; Wurst, Klaus; Foury-Leylekian, Pascale; Canadell, Enric; Vidal-Gancedo, José; Veciana, Jaume; Rovira, Concepció
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2005
• Journal volume: 15
• Journal issue: 31
• Pages of publication: 3187
• a: 32.8784 ± 0.0002 Å
• b: 9.628 ± 0.0004 Å
• c: 26.7125 ± 0.0008 Å
• α: 90°
• β: 98.853 ± 0.002°
• γ: 90°
• Cell volume: 8355.2 ± 0.4 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No