Information card for entry 2012843

Structure parameters

• Chemical name: 4,7-diiodo-2,1,3-benzothiadiazole
• Formula: C6 H2 I2 N2 S
• Calculated formula: C6 H2 I2 N2 S
• SMILES: Ic1c2nsnc2c(I)cc1
• Title of publication: 4,7-Diiodo-2,1,3-benzothiadiazole and 7,7'-diiodo-4,4'-bi(2,1,3-benzothiadiazole)
• Authors of publication: Tomura, Masaaki; Akhtaruzzaman, Md.; Suzuki, Kazuharu; Yamashita, Yoshiro
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o373 - o375
• a: 11.0515 ± 0.0017 Å
• b: 18.2104 ± 0.0012 Å
• c: 4.3441 ± 0.0011 Å
• α: 90°
• β: 90.47 ± 0.02°
• γ: 90°
• Cell volume: 874.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes