Information card for entry 2108117

Structure parameters

• Formula: C3 H14 N2 O4 S2
• Calculated formula: C3 H14 N2 O4 S2
• SMILES: [NH3+]C[C@@H]([NH3+])C.O.S(=O)([O-])(=S)[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: 8.4086 ± 0.0005 Å
• b: 9.787 ± 0.0005 Å
• c: 11.0477 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 909.17 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes