Information card for entry 2012019

Structure parameters

• Chemical name: 4,7-bis[(4-pyridinium)ethynyl]-2,1,3-benzothiadiazole diperchlorate
• Formula: C20 H12 Cl2 N4 O8 S
• Calculated formula: C20 H12 Cl2 N4 O8 S
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].s1nc2c(ccc(c2n1)C#Cc1cc[nH+]cc1)C#Cc1cc[nH+]cc1
• Title of publication: 4,7-Bis(4-pyridylethynyl)-2,1,3-benzothiadiazole and its dipyridinium diperchlorate
• Authors of publication: Akhtaruzzaman, Md.; Tomura, Masaaki; Yamashita, Yoshiro
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 751 - 753
• a: 5.1097 ± 0.0003 Å
• b: 24.4522 ± 0.0016 Å
• c: 17.8489 ± 0.0013 Å
• α: 90°
• β: 92.281 ± 0.005°
• γ: 90°
• Cell volume: 2228.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1236
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes