Information card for entry 2015451

Structure parameters

• Chemical name: Bis(6-thioxo-1,6-dihydropurinium) tetrachlorozincate(II)
• Formula: C10 H10 Cl4 N8 S2 Zn
• Calculated formula: C10 H10 Cl4 N8 S2 Zn
• SMILES: [Zn](Cl)(Cl)([Cl-])[Cl-].S=c1[nH]cnc2[nH+]c[nH]c12.S=c1[nH]cnc2[nH+]c[nH]c12
• Title of publication: Bis(6-thioxo-1,6-dihydropurinium) tetrachlorozincate(II)
• Authors of publication: Valkonen, Arto; Ahonen, Kari; Kolehmainen, Erkki
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: m290 - m292
• a: 17.1397 ± 0.0005 Å
• b: 6.85 ± 0.0002 Å
• c: 16.1142 ± 0.0005 Å
• α: 90°
• β: 103.021 ± 0.002°
• γ: 90°
• Cell volume: 1843.27 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0719
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes