Information card for entry 2108120

Structure parameters

• Formula: C4 H14 N2 O3 S2
• Calculated formula: C4 H14 N2 O3 S2
• SMILES: C(C[NH3+])CC[NH3+].O=S([O-])([O-])=S
• 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: 6.0538 ± 0.0005 Å
• b: 8.5273 ± 0.0006 Å
• c: 9.3869 ± 0.0008 Å
• α: 73.623 ± 0.007°
• β: 82.681 ± 0.007°
• γ: 84.207 ± 0.007°
• Cell volume: 460.05 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes