Information card for entry 2218808

Structure parameters

• Chemical name: 2-Oxo-1,2-dihydropyrimidin-3-ium di-μ-chlorido-bis{dichloridobis[pyrimidin-2(1H)-one-κN^3^]cuprate(II)} dihydrate
• Formula: C16 H22 Cl6 Cu2 N8 O6
• Calculated formula: C16 H22 Cl6 Cu2 N8 O6
• SMILES: c1(=O)[n]([Cu]2(Cl)(Cl)[Cl][Cu]([n]3c(=O)[nH]ccc3)(Cl)([Cl]2)Cl)ccc[nH]1.c1(=O)[nH+]ccc[nH]1.O.c1(=O)[nH+]ccc[nH]1.O
• Title of publication: 2-Oxo-1,2-dihydropyrimidin-3-ium di-μ-chlorido-bis{dichloridobis[pyrimidin-2(1<i>H</i>)-one-κ<i>N</i>^3^]cuprate(II)} dihydrate
• Authors of publication: Kurawa, Mukhtar A.; Adams, Christopher J.; Orpen, A. Guy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: m924 - m925
• a: 7.5924 ± 0.0004 Å
• b: 8.6401 ± 0.0003 Å
• c: 10.6349 ± 0.0004 Å
• α: 96.032 ± 0.003°
• β: 100.508 ± 0.004°
• γ: 102.035 ± 0.004°
• Cell volume: 663.39 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes