Information card for entry 7221725

Structure parameters

• Common name: 2-{[Benzhydryl-(7-iodo-2,3-dihydro-thieno[3,4-b][1,4]dioxin-5-ylmethyl)-amino]-methyl}-5-iodo-thiophene-3,4-diol
• Formula: C20 H17 I2 N O4 S2
• Calculated formula: C20 H17 I2 N O4 S2
• SMILES: Ic1sc(c2c1OCCO2)CN(Cc1sc(I)c2c1OCCO2)c1ccccc1
• Title of publication: Influence of Benzene Ring Number Attached on non-conjugated 3,4- Ethylenedioxythiophene Derivatives for Solid State Polymerization
• Authors of publication: Xia, Jiangbin; Huang, Lili; Peng, Kai; Pei, Tong
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 16.591 Å
• b: 16.098 ± 0.003 Å
• c: 16.591 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4431.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No