Information card for entry 2012844

Structure parameters

• Chemical name: 7,7'-diiodo-4,4'-bis(2,1,3-benzothiadiazole)
• Formula: C12 H4 I2 N4 S2
• Calculated formula: C12 H4 I2 N4 S2
• SMILES: Ic1ccc(c2c1N=S=N2)c1ccc(c2c1N=S=N2)I
• 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: 20.892 ± 0.014 Å
• b: 33.38 ± 0.02 Å
• c: 3.942 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2749 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No