Information card for entry 2108121

Structure parameters

• Formula: C5 H16 N2 O3.5 S2
• Calculated formula: C5 H16 N2 O3.4995 S2
• 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: 11.7872 ± 0.0009 Å
• b: 11.7872 ± 0.0009 Å
• c: 16.2851 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2262.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes