Information card for entry 2108119

Structure parameters

• Formula: C3 H14 N2 O4 S2
• Calculated formula: C3 H14 N2 O4 S2
• SMILES: S(=O)([O-])(=S)[O-].[NH3+]CCC[NH3+].O
• Title of publication: Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates
• Authors of publication: Brozdowska, Agnieszka; Chojnacki, Jarosław
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 507 - 518
• a: 15.4097 ± 0.0008 Å
• b: 8.0868 ± 0.0004 Å
• c: 15.4133 ± 0.0013 Å
• α: 90°
• β: 108.249 ± 0.006°
• γ: 90°
• Cell volume: 1824.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1197
• 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