Information card for entry 2218766

Structure parameters

• Chemical name: Pentakis(2-oxo-2,3-dihydropyrimidin-1-ium) di-μ~3~-chlorido-tri-μ~2~-chlorido-hexachloridotricadmium(II)
• Formula: C20 H25 Cd3 Cl11 N10 O5
• Calculated formula: C20 H25 Cd3 Cl11 N10 O5
• SMILES: c1cc[nH]c(=O)[nH+]1.c1cc[nH]c(=O)[nH+]1.c1cc[nH]c(=O)[nH+]1.c1cc[nH]c(=O)[nH+]1.c1cc[nH]c(=O)[nH+]1.[Cd]123([Cl][Cd]45([Cl][Cd]([Cl]34)([Cl]1)([Cl]25)(Cl)Cl)(Cl)Cl)(Cl)Cl
• Title of publication: Pentakis(2-oxo-2,3-dihydropyrimidin-1-ium) di-μ~3~-chlorido-tri-μ~2~-chlorido-hexachloridotricadmate(II)
• 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: m960 - m961
• a: 17.5446 ± 0.0002 Å
• b: 8.0898 ± 0.00002 Å
• c: 27.2451 ± 0.0006 Å
• α: 90°
• β: 104.947 ± 0.0002°
• γ: 90°
• Cell volume: 3736.12 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0402
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes