Information card for entry 2237742

Structure parameters

• Common name: Benzotriazolium sulfate dihydrate
• Chemical name: Bis(1,2,3-benzotriazolium) sulfate dihydrate
• Formula: C12 H16 N6 O6 S
• Calculated formula: C12 H16 N6 O6 S
• Title of publication: Bis(1,2,3-benzotriazolium) sulfate dihydrate
• Authors of publication: Belter, Randolph K.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o606 - o607
• a: 38.312 ± 0.003 Å
• b: 6.7621 ± 0.001 Å
• c: 20.987 ± 0.002 Å
• α: 90°
• β: 113.41 ± 0.005°
• γ: 90°
• Cell volume: 4989.5 ± 1 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 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: 0.0402
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes