Information card for entry 7050003

Structure parameters

• Common name: Cu(hfac)2(EDO-EDT-TTF-Py)2
• Formula: C40 H24 Cu F12 N2 O8 S12
• Calculated formula: C40 H24 Cu F12 N2 O8 S12
• SMILES: c1cc(cc[n]1[Cu]12(OC(=CC(=[O]1)C(F)(F)F)C(F)(F)F)([n]1ccc(cc1)[C@H]1CSC3=C(S1)SC(S3)=C1SC3=C(OCCO3)S1)[O]=C(C(F)(F)F)C=C(O2)C(F)(F)F)[C@@H]1CSC2=C(S1)SC(S2)=C1SC2=C(OCCO2)S1
• 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: 7.1085 ± 0.0004 Å
• b: 11.121 ± 0.0007 Å
• c: 16.3628 ± 0.0011 Å
• α: 91.682 ± 0.002°
• β: 91.014 ± 0.003°
• γ: 93.547 ± 0.002°
• Cell volume: 1290.26 ± 0.14 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: 0.1305
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.2219
• Weighted residual factors for all reflections included in the refinement: 0.2617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No