Information card for entry 2020412

Structure parameters

• Chemical name: Bis(1,4-diazabicyclo[2.2.2]octan-1-ium) thiosulfate dihydrate
• Formula: C12 H30 N4 O5 S2
• Calculated formula: C12 H30 N4 O5 S2
• SMILES: [NH+]12CCN(CC1)CC2.[NH+]12CCN(CC1)CC2.S(=O)([O-])(=S)[O-].O.O
• Title of publication: Crystal structure of bis(1,4-diazabicyclo[2.2.2]octan-1-ium) thiosulfate dihydrate
• Authors of publication: Seck, Gorgui Awa; Sene, Aboubacary; Diop, Libasse; Maris, Thierry
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 273 - 275
• a: 6.5063 ± 0.0002 Å
• b: 10.5966 ± 0.0003 Å
• c: 13.2066 ± 0.0004 Å
• α: 105.951 ± 0.001°
• β: 92.065 ± 0.001°
• γ: 96.55 ± 0.001°
• Cell volume: 867.59 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes