Information card for entry 7202296

Structure parameters

• Formula: C5 H16 N Na O5 S2
• Calculated formula: C5 H16 N Na O5 S2
• SMILES: [Na+].S=C([S-])N(CCO)CCO.O.O.O
• Title of publication: The influence of cation upon the supramolecular aggregation patterns of dithiocarbamate anions functionalised with hydrogen bonding capacity—the prevalence of charge-assisted O‒H⋯S interactions
• Authors of publication: Howie, R. Alan; de Lima, Geraldo M.; Menezes, Daniele C.; Wardell, James L.; Wardell, Solange M. S. V.; Young, David J.; Tiekink, Edward R. T.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 1626
• a: 14.4181 ± 0.0004 Å
• b: 8.1107 ± 0.0002 Å
• c: 19.0611 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2229.02 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No