Information card for entry 1514957

Structure parameters

• Formula: C33 H16 O S4
• Calculated formula: C33 H16 O S4
• SMILES: c12c3c4c(C(c3c3c5c(C(=O)c3c1c1c(C2=C2SC=CS2)cccc1)cccc5)=C1SC=CS1)cccc4
• Title of publication: Bowl-shape electron donors with absorptions in the visible range of the solar spectrum and their supramolecular assemblies with C60
• Authors of publication: Isla, Helena; Grimm, Bruno; Pérez, Emilio M.; Rosario Torres, M.; Ángeles Herranz, M.; Viruela, Rafael; Aragó, Juan; Ortí, Enrique; M. Guldi, Dirk; Martín, Nazario
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 498
• a: 11.03 ± 0.005 Å
• b: 12.159 ± 0.005 Å
• c: 12.875 ± 0.006 Å
• α: 112.013 ± 0.006°
• β: 104.449 ± 0.007°
• γ: 96.026 ± 0.008°
• Cell volume: 1511.8 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1899
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No