Information card for entry 1512246

Structure parameters

• Formula: C44 H25.22 N4 O0.61 S4
• Calculated formula: C44 H24 N4 O0.61 S4
• SMILES: N#CC(=Cc1ccc(cc1)C#CC(=C1c2ccccc2C(=C2SC(=C(S2)SC)SC)c2c1cccc2)C#Cc1ccc(cc1)C=C(C#N)C#N)C#N.O
• 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: 8.311 ± 0.0011 Å
• b: 14.637 ± 0.002 Å
• c: 17.184 ± 0.003 Å
• α: 110.499 ± 0.009°
• β: 97.04 ± 0.01°
• γ: 101.78 ± 0.009°
• Cell volume: 1873.4 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0883
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No