Information card for entry 4120155

Structure parameters

• Formula: C52 H52 N4 O5 S8 Zn
• Calculated formula: C48 H44 N4 O3 S8 Zn
• SMILES: [Zn]123([n]4c5=C(c6n3c(C(c3n2c(C(=c2[n]1c(C(c4cc5)=C1SC(=C(S1)SC)SC)cc2)c1ccccc1)cc3)=C1SC(=C(S1)SC)SC)cc6)c1ccccc1)[OH2].C(=O)(C)C.CC(=O)C
• 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: 12.755 ± 0.002 Å
• b: 13.918 ± 0.002 Å
• c: 16.006 ± 0.003 Å
• α: 113.127 ± 0.003°
• β: 96.24 ± 0.004°
• γ: 93.01 ± 0.003°
• Cell volume: 2583.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.094
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1954
• Weighted residual factors for all reflections included in the refinement: 0.2182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No