Information card for entry 2108122

Structure parameters

• Formula: C6 H18 N2 O3 S2
• Calculated formula: C6 H18 N2 O3 S2
• SMILES: S(=O)([O-])(=S)[O-].[NH3+]CCCCCC[NH3+]
• 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: 10.4922 ± 0.001 Å
• b: 11.1455 ± 0.0011 Å
• c: 11.7015 ± 0.0012 Å
• α: 62.299 ± 0.007°
• β: 74.938 ± 0.008°
• γ: 74.082 ± 0.008°
• Cell volume: 1150.9 ± 0.2 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: 0.0857
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.2308
• Weighted residual factors for all reflections included in the refinement: 0.2385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes