Information card for entry 2217660

Structure parameters

• Chemical name: poly[aqua[μ-4-(4-chlorophenyl)-2-thioxo-2,3-dihydrothiazol-\ 3-olato]sodium(I)]
• Formula: C9 H7 Cl N Na O2 S2
• Calculated formula: C9 H7 Cl N Na O2 S2
• SMILES: C1(=S)N(C(=CS1)c1ccc(cc1)Cl)[O-].O.[Na+]
• Title of publication: Poly[aqua[μ-4-(4-chlorophenyl)-2-thioxo-2,3-dihydrothiazol-3-olato]sodium(I)]
• Authors of publication: Hartung, Jens; Bachmann, Janina; Svoboda, Ingrid; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: m299 - m299
• a: 39.264 ± 0.005 Å
• b: 4.168 ± 0.001 Å
• c: 7.097 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1161.4 ± 0.4 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes