Information card for entry 4106455

Structure parameters

• Formula: C38 H60 I2 O4 S2
• Calculated formula: C38 H60 I2 O4 S2
• SMILES: c1(c2c(c(s1)c1c3c(c(I)s1)OCC(CO3)(CCCCCC)CCCCCC)OCC(CO2)(CCCCCC)CCCCCC)I
• Title of publication: Structural, Optical, and Electronic Properties of a Series of 3,4-Propylenedioxythiophene Oligomers in Neutral and Various Oxidation States
• Authors of publication: Chuanwen Lin; Takanori Endo; Masayoshi Takase; Masahiko Iyoda; Tohru Nishinaga
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 11339 - 11350
• a: 12.2709 ± 0.0016 Å
• b: 15.242 ± 0.002 Å
• c: 12.2159 ± 0.0016 Å
• α: 90°
• β: 109.757 ± 0.002°
• γ: 90°
• Cell volume: 2150.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0469
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No