Information card for entry 1512245

Structure parameters

• Formula: C38 H24 O2 S4
• Calculated formula: C38 H24 O2 S4
• SMILES: C1(c2ccccc2C(c2ccccc12)=C(C#Cc1ccc(cc1)C=O)C#Cc1ccc(cc1)C=O)=C1SC(=C(S1)SC)SC
• Title of publication: Efficient Light Harvesters Based on the 10-(1,3-Dithiol-2-ylidene)anthracene Core
• Authors of publication: Bouit, Pierre-Antoine; Infantes, Lourdes; Calbo, Joaquín; Viruela, Rafael; Ortí, Enrique; Delgado, Juan Luis; Martín, Nazario
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 4166
• a: 8.1261 ± 0.0012 Å
• b: 13.397 ± 0.002 Å
• c: 15.041 ± 0.002 Å
• α: 70.552 ± 0.012°
• β: 81.121 ± 0.011°
• γ: 89.26 ± 0.013°
• Cell volume: 1524.2 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1738
• Residual factor for significantly intense reflections: 0.1046
• Weighted residual factors for significantly intense reflections: 0.2681
• Weighted residual factors for all reflections included in the refinement: 0.3158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No