Information card for entry 2238174

Structure parameters

• Chemical name: 2,2'-(Disulfanediyl)dianilinium dichloride dihydrate
• Formula: C12 H18 Cl2 N2 O2 S2
• Calculated formula: C12 H18 Cl2 N2 O2 S2
• SMILES: [Cl-].S(Sc1c([NH3+])cccc1)c1ccccc1[NH3+].[Cl-].O.O
• Title of publication: 2,2'-(Disulfanediyl)dianilinium dichloride dihydrate
• Authors of publication: Bouchareb, Hasna; Boudraa, Mhamed; Bouacida, Sofiane; Merazig, Hocin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1078 - o1079
• a: 17.826 ± 0.007 Å
• b: 13.358 ± 0.005 Å
• c: 7.12 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1695.4 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes