Information card for entry 4304989

Structure parameters

• Formula: C66 H66 Fe2 N6 O7 S12
• Calculated formula: C66 H66 Fe2 N6 O7 S12
• SMILES: c12ccccc1C=[N]1c3cc4c(cc3[N]3=Cc5ccccc5O[Fe]13(O[Fe]135[N](=Cc6c(cccc6)O3)c3cc6c(cc3[N]1=Cc1ccccc1O5)SC(=C1SC(=C(SCCC)S1)SCCC)S6)O2)SC(=C1SC(=C(S1)SCCC)SCCC)S4.C(=O)N(C)C.C(=O)N(C)C
• 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: 13.601 ± 0.002 Å
• b: 13.671 ± 0.003 Å
• c: 19.739 ± 0.003 Å
• α: 83.321 ± 0.014°
• β: 71.904 ± 0.012°
• γ: 79.767 ± 0.014°
• Cell volume: 3425.9 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2923
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 0.666
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No