Information card for entry 7214132

Structure parameters

• Chemical name: 1,3-bis[4-(N-sec-butyl-N-n-propylamino)-2,6-dihydroxyphenyl]squaraine
• Formula: C30 H40 N2 O6
• Calculated formula: C30 H40 N2 O6
• 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: 5.6706 ± 0.0002 Å
• b: 16.8421 ± 0.0007 Å
• c: 14.3536 ± 0.0006 Å
• α: 90°
• β: 97.943 ± 0.002°
• γ: 90°
• Cell volume: 1357.69 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No