Information card for entry 2226983

Structure parameters

• Chemical name: [Hydrogen bis(1,2,4-triazole)] 1,2,4-triazolium bis(3-carboxy-4-hydroxybenzenesulfonate) 1,2,4-triazole disolvate
• Formula: C24 H27 N15 O12 S2
• Calculated formula: C24 H27 N15 O12 S2
• Title of publication: [Hydrogen bis(1,2,4-triazole)] 1,2,4-triazolium bis(3-carboxy-4-hydroxybenzenesulfonate) 1,2,4-triazole disolvate
• Authors of publication: Qiu, Ming-qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2029
• a: 21.2585 ± 0.0005 Å
• b: 5.1471 ± 0.0002 Å
• c: 32.2084 ± 0.0015 Å
• α: 90°
• β: 106.669 ± 0.002°
• γ: 90°
• Cell volume: 3376.1 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes