Information card for entry 2212692

Structure parameters

• Chemical name: 3,4-diiodo-2,5-dimethylthiophene
• Formula: C6 H6 I2 S
• Calculated formula: C6 H6 I2 S
• SMILES: Ic1c(sc(c1I)C)C
• Title of publication: 3,4-Diiodo-2,5-dimethylthiophene
• Authors of publication: Cseh, Liliana; Mehl, Georg H.; Clark, Stephen; Archibald, Stephen J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1393 - o1394
• a: 10.0141 ± 0.0013 Å
• b: 6.7478 ± 0.0006 Å
• c: 13.4597 ± 0.0017 Å
• α: 90°
• β: 98.156 ± 0.01°
• γ: 90°
• Cell volume: 900.31 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes