Information card for entry 7050002

Structure parameters

• Common name: EDO-EDT-TTF-Py
• Formula: C15 H11 N O2 S6
• Calculated formula: C15 H11 N O2 S6
• SMILES: S1C(=C2SC3=C(S2)OCCO3)SC2=C1SCC(S2)c1ccncc1
• 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: 8.406 ± 0.0003 Å
• b: 10.5093 ± 0.0003 Å
• c: 11.5318 ± 0.0005 Å
• α: 64.758 ± 0.002°
• β: 86.923 ± 0.002°
• γ: 72.444 ± 0.002°
• Cell volume: 875.22 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No