Information card for entry 4120152

Structure parameters

• Formula: C43 H35 N4 S8
• Calculated formula: C42 H32 N4 S8
• SMILES: c12=C(c3ccc(C(c4ccc(n4)=C(c4ccc(C(c(n2)cc1)=C1SC(=C(S1)SC)SC)[nH]4)c1ccccc1)=C1SC(=C(S1)SC)SC)[nH]3)c1ccccc1
• 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: 11.7903 ± 0.0009 Å
• b: 12.3315 ± 0.001 Å
• c: 15.2801 ± 0.0012 Å
• α: 112.244 ± 0.002°
• β: 93.709 ± 0.003°
• γ: 90.497 ± 0.002°
• Cell volume: 2050.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No