Information card for entry 4120154

Structure parameters

• Formula: C51 H40 Cu F6 N4 O6 S10
• Calculated formula: C44 H30 Cu F6 N4 O6 S10
• SMILES: c12=C(c3ccc4C(c5ccc6C(=c7ccc8C(c(cc1)[n]2[Cu]([n]78)(n56)n34)=C1SC(=C(S1)SC)SC)c1ccccc1)=C1SC(=C(S1)SC)SC)c1ccccc1.FC(S(=O)(=O)[O-])(F)F.FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Porphyrins Fused with Strongly Electron-Donating 1,3-Dithiol-2-ylidene Moieties: Redox Control by Metal Cation Complexation and Anion Binding
• Authors of publication: Nathan L. Bill; Masatoshi Ishida; Steffen Bähring; Jong Min Lim; Sangsu Lee; Christina M. Davis; Vincent M. Lynch; Kent A. Nielsen; Jan O. Jeppesen; Kei Ohkubo; Shunichi Fukuzumi; Dongho Kim; Jonathan L. Sessler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10852 - 10862
• a: 6.813 ± 0.002 Å
• b: 14.693 ± 0.005 Å
• c: 27.16 ± 0.01 Å
• α: 90°
• β: 91.129 ± 0.008°
• γ: 90°
• Cell volume: 2718.3 ± 1.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1759
• Residual factor for significantly intense reflections: 0.1178
• Weighted residual factors for significantly intense reflections: 0.3102
• Weighted residual factors for all reflections included in the refinement: 0.3374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No