Information card for entry 7214131

Structure parameters

• Chemical name: 1,3-bis[4-(N,N-di-n-hexylamino)-2,6-dihydroxyphenyl]-squaraine
• Formula: C40 H60 N2 O6
• Calculated formula: C40 H60 N2 O6
• SMILES: C1([O-])=C(C(=O)C1=C1C(=CC(C=C1O)=[N+](CCCCCC)CCCCCC)O)c1c(cc(cc1O)N(CCCCCC)CCCCCC)O
• Title of publication: Structure-property relationship of anilino-squaraines in organic solar cells.
• Authors of publication: Brück, S; Krause, C.; Turrisi, R.; Beverina, L.; Wilken, S.; Saak, W.; Lützen, A; Borchert, H.; Schiek, M.; Parisi, J.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 1067 - 1077
• a: 5.097 ± 0.002 Å
• b: 10.746 ± 0.005 Å
• c: 16.604 ± 0.007 Å
• α: 96.374 ± 0.01°
• β: 94.825 ± 0.011°
• γ: 97.872 ± 0.011°
• Cell volume: 890.7 ± 0.7 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: 0.12
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No