Information card for entry 1554227

Structure parameters

• Chemical name: 2-(2,6-dihydroxy-4-(1,2,3,3a-tetrahydrocyclopenta[b]indol-4(8bH)-yl)phenyl)-4-(4-p-tolyl-1,2,3,3a,4,8b-hexahydrocyclopenta[b]indol-7-yl)cyclobuta-1,3-diene-1,3-bis(olate)
• Formula: C39 H34 N2 O4
• Calculated formula: C39 H34 N2 O4
• SMILES: O=C1C(c2cc3C4C(N(c5ccc(cc5)C)c3cc2)CCC4)=C([O-])C1=C1C(O)=CC(C=C1O)=[N+]1c2ccccc2C2CCCC12
• Title of publication: Effects of different types of unsymmetrical squaraines on the material properties and Coulomb interactions in organic photovoltaic devices
• Authors of publication: Yang, Lin; Yang, Daobin; Chen, Yao; Wu, Jianglin; Lu, Zhiyun; Sasabe, Hisahiro; Kido, Junji; Sano, Takeshi; Huang, Yan
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 2116
• a: 10.8776 ± 0.0008 Å
• b: 12.2628 ± 0.0008 Å
• c: 15.8498 ± 0.0008 Å
• α: 103.335 ± 0.005°
• β: 105.575 ± 0.006°
• γ: 108.689 ± 0.006°
• Cell volume: 1809.3 ± 0.2 ų
• Cell temperature: 143 ± 0.1 K
• Ambient diffraction temperature: 143 ± 0.1 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: 0.1694
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.2484
• Weighted residual factors for all reflections included in the refinement: 0.3026
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No