Information card for entry 2229605

Structure parameters

• Chemical name: Bis(2-aminopyridinium) 5,5'-disulfanediylbis(1,3,4-thiadiazole-2-thiolate) monohydrate
• Formula: C14 H16 N8 O S6
• Calculated formula: C14 H16 N8 O S6
• SMILES: [S-]c1sc(SSc2sc([S-])nn2)nn1.Nc1[nH+]cccc1.Nc1[nH+]cccc1.O
• Title of publication: Bis(2-aminopyridinium) 5,5'-disulfanediylbis(1,3,4-thiadiazole-2-thiolate) monohydrate
• Authors of publication: Zhao, Pusu; Guo, Zhiyan; Xiao, Hailian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o836
• a: 7.3109 ± 0.0015 Å
• b: 14.112 ± 0.003 Å
• c: 20.93 ± 0.004 Å
• α: 90°
• β: 98.13 ± 0.03°
• γ: 90°
• Cell volume: 2137.7 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0781
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes