Information card for entry 4120153

Structure parameters

• Formula: C42 H30 Cu N4 S8
• Calculated formula: C42 H30 Cu N4 S8
• SMILES: c12C(c3ccc4=C(c5ccc6C(c7ccc8C(=c(cc1)[n]2[Cu](n78)(n56)[n]34)c1ccccc1)=C1SC(=C(S1)SC)SC)c1ccccc1)=C1SC(=C(S1)SC)SC
• 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: 11.954 ± 0.002 Å
• b: 12.065 ± 0.002 Å
• c: 14.235 ± 0.003 Å
• α: 106.316 ± 0.004°
• β: 94.255 ± 0.004°
• γ: 90.783 ± 0.005°
• Cell volume: 1963.7 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No