Information card for entry 4120156

Structure parameters

• Formula: C59 H68 Cl3 N5 S8 Zn
• Calculated formula: C59 H68 Cl3 N5 S8 Zn
• SMILES: c12C(c3ccc4C(=c5ccc6C(c7ccc8C(=c(cc1)[n]2[Zn](n78)([n]56)(n34)Cl)c1ccccc1)=C1SC(=C(S1)SC)SC)c1ccccc1)=C1SC(=C(S1)SC)SC.C(CCC)[N+](CCCC)(CCCC)CCCC.C(Cl)Cl
• 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: 15.5587 ± 0.0013 Å
• b: 17.401 ± 0.0015 Å
• c: 24.074 ± 0.002 Å
• α: 90°
• β: 102.706 ± 0.005°
• γ: 90°
• Cell volume: 6358.1 ± 0.9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.22
• Residual factor for significantly intense reflections: 0.2099
• Weighted residual factors for significantly intense reflections: 0.5358
• Weighted residual factors for all reflections included in the refinement: 0.5424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.249
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No