Information card for entry 2208402

Structure parameters

• Chemical name: 6,6-Dithiobis(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazolium) dichloride methanol solvate dihydrate
• Formula: C11 H22 Cl2 N6 O3 S2
• Calculated formula: C11 H22 Cl2 N6 O3 S2
• SMILES: S(SC1C[n+]2n(cnc2)C1)C1Cn2[n+](cnc2)C1.[Cl-].[Cl-].OC.O.O
• Title of publication: 6,6-Dithiobis(6,7-dihydro-5<i>H</i>-pyrazolo[1,2-<i>a</i>][1,2,4]triazolium) dichloride methanol solvate dihydrate
• Authors of publication: Song, Bing-Zhan; Song, Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1044 - o1045
• a: 9.942 ± 0.003 Å
• b: 14.854 ± 0.004 Å
• c: 13.175 ± 0.004 Å
• α: 90°
• β: 107.502 ± 0.004°
• γ: 90°
• Cell volume: 1855.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes