Information card for entry 7237016

Structure parameters

• Formula: C55 H65 Cl3 N2 O2 S3
• Calculated formula: C55 H65 Cl3 N2 O2 S3
• Title of publication: Investigating the effect of heteroatom substitution in 2,1,3-benzoxadiazole and 2,1,3-benzothiadiazole compounds for organic photovoltaics
• Authors of publication: Cameron, Joseph; Abed, Mahmoud Matar; Chapman, Steven J.; Findlay, Neil J.; Skabara, Peter J.; Horton, Peter N.; Coles, Simon J.
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 14
• Pages of publication: 3709
• a: 11.6431 ± 0.0006 Å
• b: 13.1881 ± 0.0011 Å
• c: 18.3509 ± 0.0012 Å
• α: 72.963 ± 0.006°
• β: 76.859 ± 0.005°
• γ: 76.62 ± 0.006°
• Cell volume: 2582.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1168
• Residual factor for significantly intense reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.1875
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No