Information card for entry 2018586

Structure parameters

• Chemical name: Poly[di-μ-aqua-[μ~6~-<i>N</i>-(4- bromophenylsulfonyl)dithiocarbimato]dipotassium]
• Formula: C7 H8 Br K2 N O4 S3
• Calculated formula: C7 H8 Br K2 N O4 S3
• SMILES: [K+].[K+].Brc1ccc(cc1)S(=O)([O-])=NC(=S)[S-].O.O
• Title of publication: Poly[di-μ-aqua-[μ~6~-<i>N</i>-(4-bromophenylsulfonyl)dithiocarbimato]dipotassium] and poly[di-μ-aqua-[μ~4~-<i>N</i>-(4-iodophenylsulfonyl)dithiocarbimato]dipotassium]
• Authors of publication: Janczak, Jan; Rubinger, Mayura M. M.; Alves, Leandro C.; Oliveira, Marcelo R. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: m312 - m316
• a: 6.1869 ± 0.0012 Å
• b: 7.2241 ± 0.0014 Å
• c: 31.941 ± 0.006 Å
• α: 90°
• β: 90.42 ± 0.03°
• γ: 90°
• Cell volume: 1427.6 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• 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: 0.1472
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes