Information card for entry 7050005

Structure parameters

• Common name: Cu(hfac)2(EDO-EDT-TTF-Py)
• Formula: C25 H13 Cu F12 N O6 S6
• Calculated formula: C25 H13 Cu F12 N O6 S6
• SMILES: [Cu]12([n]3ccc(cc3)C3SC4=C(SC(=C5SC6=C(S5)OCCO6)S4)SC3)([O]=C(C=C(O2)C(F)(F)F)C(F)(F)F)[O]=C(C=C(O1)C(F)(F)F)C(F)(F)F
• Title of publication: Paramagnetic transition metal complexes with a redox-active ligand: M(hfac)2(EDO-EDT-TTF-py)n; [M = CuII, n= 1, 2; M = MnII, n= 2]
• Authors of publication: Ota, Akira; Ouahab, Lahcène; Golhen, Stéphane; Cador, Olivier; Yoshida, Yukihiro; Saito, Gunzi
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 9
• Pages of publication: 1135
• a: 9.2937 ± 0.0001 Å
• b: 15.1897 ± 0.0002 Å
• c: 24.3174 ± 0.0006 Å
• α: 92.461 ± 0.001°
• β: 93.048 ± 0.001°
• γ: 105.491 ± 0.001°
• Cell volume: 3297.64 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No