Information card for entry 7223257

Structure parameters

• Formula: C16 H16 I2 O4 S2
• Calculated formula: C16 H16 I2 O4 S2
• SMILES: c1(c2c(c(C(c3c4c(c(I)s3)OCCO4)CCC)s1)OCCO2)I
• Title of publication: Investigation of Substitution Effect on Poly(bis-3,4-ethylenedioxythiophene methine)s through Solid State Polymerization
• Authors of publication: Peng, Kai; Pei, Tong; Li, Zhaoxiang; Huang, Lili; Xia, Jiangbin
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.5162 ± 0.0005 Å
• b: 7.987 ± 0.0005 Å
• c: 27.2258 ± 0.0015 Å
• α: 90°
• β: 93.39 ± 0.001°
• γ: 90°
• Cell volume: 1848.63 ± 0.19 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: 0.0309
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No