Information card for entry 7225076

Structure parameters

• Formula: C36 H56 N2 O4 S2
• Calculated formula: C36 H56 N2 O4 S2
• SMILES: s1cc2OCCOc2c1/C(CCCCCCCCCCC)=N/N=C(c1scc2OCCOc12)/CCCCCCCCCCC
• Title of publication: Stereoisomers of an azine-linked donor-acceptor conjugated polymer: the impact of molecular conformation on electrical performance
• Authors of publication: Poduval, Mithrabinda K.; Arrechea-Marcos, Iratxe; Ruiz Delgado, M. Carmen; Park, Taiho; López Navarrete, Juan T.; Ortiz, Rocio Ponce; Kim, Tae-Hyun
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 25.7143 ± 0.0012 Å
• b: 7.7086 ± 0.0003 Å
• c: 18.8672 ± 0.0008 Å
• α: 90°
• β: 107.439 ± 0.001°
• γ: 90°
• Cell volume: 3568 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1091
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.2062
• Weighted residual factors for all reflections included in the refinement: 0.2208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No