Information card for entry 1512247

Structure parameters

• Formula: C44 H24 N4 O4 S6
• Calculated formula: C44 H24 N4 O4 S6
• SMILES: C1(c2ccccc2C(c2ccccc12)=C(C#Cc1c2c(c(C=C(C#N)C#N)s1)OCCO2)C#Cc1c2c(c(C=C(C#N)C#N)s1)OCCO2)=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: 8.242 ± 0.003 Å
• b: 15.973 ± 0.005 Å
• c: 16.047 ± 0.006 Å
• α: 107.42 ± 0.03°
• β: 99.24 ± 0.02°
• γ: 91.74 ± 0.02°
• Cell volume: 1982.6 ± 1.3 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: 0.1697
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.2245
• Weighted residual factors for all reflections included in the refinement: 0.2618
• Goodness-of-fit parameter for all reflections included in the refinement: 0.805
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No