Information card for entry 7225075

Structure parameters

• Formula: C36 H56 N2 O4 S2
• Calculated formula: C36 H56 N2 O4 S2
• SMILES: c1c2c(c(/C(CCCCCCCCCCC)=N/N=C(/c3c4c(cs3)OCCO4)CCCCCCCCCCC)s1)OCCO2
• 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: 14.9983 ± 0.0012 Å
• b: 8.7827 ± 0.0006 Å
• c: 14.3552 ± 0.0012 Å
• α: 90°
• β: 111.777 ± 0.003°
• γ: 90°
• Cell volume: 1756 ± 0.2 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: 0.0647
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No