Information card for entry 1502754

Structure parameters

• Chemical name: 2,6-diiodothieno[3,3-b:2',3'-d]thiophene
• Formula: C8 H2 I2 S3
• Calculated formula: C8 H2 I2 S3
• SMILES: Ic1sc2c3sc(I)cc3sc2c1
• Title of publication: Electronic properties of the 2,6-diiododithieno[3,2-b:2',3'-d]thiophene molecule and crystal: a joint experimental and theoretical study.
• Authors of publication: Sánchez-Carrera, Roel S; Odom, Susan A.; Kinnibrugh, Tiffany L.; Sajoto, Tissa; Kim, Eung-Gun; Timofeeva, Tatiana V.; Barlow, Stephen; Coropceanu, Veaceslav; Marder, Seth R.; Brédas, Jean-Luc
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 2
• Pages of publication: 749 - 755
• a: 13.223 ± 0.009 Å
• b: 4.161 ± 0.003 Å
• c: 19.785 ± 0.014 Å
• α: 90°
• β: 96.339 ± 0.01°
• γ: 90°
• Cell volume: 1081.9 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No