Information card for entry 7001196

Structure parameters

• Formula: C32 H16 Cu F12 N6 O4 S8
• Calculated formula: C32 H16 Cu F12 N6 O4 S8
• SMILES: C1=CSC(S1)=C1SC=C(/C=N/c2c[n](ccn2)[Cu]23([n]4cc(/N=C/C5=CSC(=C6SC=CS6)S5)ncc4)(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)S1
• Title of publication: Coordination complexes with the redox active tetrathiafulvalene based imino-pyrazine ligand: syntheses, a radical cation salt, crystal structures and electrochemistry
• Authors of publication: Cosquer, Goulven; Pointillart, Fabrice; Le Gal, Yann; Golhen, Stéphane; Cador, Olivier; Ouahab, Lahcène
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 18
• Pages of publication: 3495 - 3502
• a: 9.006 ± 0.005 Å
• b: 9.892 ± 0.005 Å
• c: 13.08 ± 0.005 Å
• α: 72.664 ± 0.005°
• β: 77.412 ± 0.005°
• γ: 68.977 ± 0.005°
• Cell volume: 1030.2 ± 0.9 ų
• 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: 0.1005
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No