Information card for entry 2241476

Structure parameters

• Chemical name: Poly[μ~2~-aqua-aqua[μ~3~-<i>N</i>-butyl-<i>N</i>-(2-hydroxyethyl)dithiocarbamato-κ^3^<i>O</i>,<i>O</i>':<i>S</i>]sodium]
• Formula: C7 H18 N Na O3 S2
• Calculated formula: C7 H18 N Na O3 S2
• SMILES: [Na+].S=C([S-])N(CCO)CCCC.O.O
• Title of publication: Poly[μ~2~-aqua-aqua[μ~3~-<i>N</i>-butyl-<i>N</i>-(2-hydroxyethyl)dithiocarbamato-κ^3^<i>O</i>,<i>O</i>':<i>S</i>]sodium]
• Authors of publication: Bhat, Muzzaffar A.; Jain, Shalini; Srivastava, Sanjay K.; Butcher, Ray J.; Wikaira, Jan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 196 - 198
• a: 15.6223 ± 0.0003 Å
• b: 5.8379 ± 0.0001 Å
• c: 14.7114 ± 0.0003 Å
• α: 90°
• β: 101.868 ± 0.002°
• γ: 90°
• Cell volume: 1313.02 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes