Information card for entry 4114457

Structure parameters

• Formula: C6 H4 I2 O2 S
• Calculated formula: C6 H4 I2 O2 S
• SMILES: Ic1sc(I)c2OCCOc12
• Title of publication: Solid-State Synthesis of a Conducting Polythiophene via an Unprecedented Heterocyclic Coupling Reaction
• Authors of publication: Hong Meng; Dmitrii F. Perepichka; Michael Bendikov; Fred Wudl; Grant Z. Pan; Wenjiang Yu; Wenjian Dong; Stuart Brown
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 15151 - 15162
• a: 11.432 ± 0.003 Å
• b: 4.9022 ± 0.0014 Å
• c: 15.932 ± 0.005 Å
• α: 90°
• β: 96.396 ± 0.006°
• γ: 90°
• Cell volume: 887.3 ± 0.4 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 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: 0.0321
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No