Information card for entry 4304991

Structure parameters

• Formula: C32 H28 Cl6 Cu N2 O2 S6
• Calculated formula: C32 H28 Cl6 Cu N2 O2 S6
• SMILES: c12ccccc1C=[N]1c3c(cc4SC(=C5SC(=C(S5)SCCC)SCCC)Sc4c3)[N]3=Cc4ccccc4O[Cu]13O2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Coordination Chemistry of a π-Extended, Rigid and Redox-Active Tetrathiafulvalene-Fused Schiff-Base Ligand
• Authors of publication: Jin-Cai Wu; Shi-Xia Liu; Tony D. Keene; Antonia Neels; Valeriu Mereacre; Annie K. Powell; Silvio Decurtins
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 3452 - 3459
• a: 39.121 ± 0.006 Å
• b: 5.3371 ± 0.0005 Å
• c: 20.584 ± 0.003 Å
• α: 90°
• β: 118.426 ± 0.011°
• γ: 90°
• Cell volume: 3779.6 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1447
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.2248
• Weighted residual factors for all reflections included in the refinement: 0.2506
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No