Information card for entry 7203807

Structure parameters

• Formula: C18 H8 Cu N4 S10
• Calculated formula: C18 H8 Cu N4 S10
• SMILES: [Cu]12(Sc3nccnc3S2)Sc2nccnc2S1.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: 11.8136 ± 0.0004 Å
• b: 10.5663 ± 0.0003 Å
• c: 18.5831 ± 0.00007 Å
• α: 90°
• β: 101.834 ± 0.002°
• γ: 90°
• Cell volume: 2270.35 ± 0.1 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No