Information card for entry 2016511

Structure parameters

• Common name: trihydrated (cadmium chloride)4 complex of (dihydroxyacetone)3
• Chemical name: poly[{bis(μ-dihydroxyacetone)bis[bis(dihydroxyacetone)cadmium(II)} [diaquatetradeca-μ-chlorido-dichloridohexacadmium(II)] tetrahydrate]
• Formula: C18 H48 Cd8 Cl16 O24
• Calculated formula: C18 H48 Cd8 Cl16 O24
• SMILES: [Cd]12345([OH]CC(=[O]1)CO)([OH]CC1=[O]2[Cd]267([OH]C1)([OH]CC(=[O]2)CO)([OH]CC(=[O]46)C[OH]5)[OH]CC(=[O]7)CO)[OH]CC(=[O]3)CO.[Cd]123(Cl)(Cl)[Cl]4[Cd]56([Cl]1)([Cl]([Cd]14(Cl)(Cl)[Cl]2[Cd]2([Cl]1)([Cl]3)([Cl][Cd]([Cl]2)Cl)[OH2])[Cd]12([Cl]6[Cd]34([Cl]5)(Cl)[Cl]5[Cd]6([Cl]7[Cd]8(Cl)(Cl)([Cl]6)[Cl]6[Cd]57([Cl]4)(Cl)[Cl][Cd]46([Cl]8)([Cl][Cd]([Cl]4)Cl)[OH2])([Cl]1)([Cl]23)[OH2])Cl)[OH2].O.O.O.O.[Cd]12345([OH]CC(=[O]1)CO)([OH]CC1=[O]2[Cd]267([OH]C1)([OH]CC(=[O]2)CO)([OH]CC(=[O]46)C[OH]5)[OH]CC(=[O]7)CO)[OH]CC(=[O]3)CO.O.O.O.O
• Title of publication: Dihydroxyacetone (DHA) monomer complexes with CaBr~2~ and CdCl~2~
• Authors of publication: Ślepokura, Katarzyna; Lis, Tadeusz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: m127 - m133
• a: 11.17 ± 0.003 Å
• b: 17.119 ± 0.003 Å
• c: 14.225 ± 0.003 Å
• α: 90°
• β: 95.42 ± 0.03°
• γ: 90°
• Cell volume: 2707.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0334
• Weighted residual factors for all reflections included in the refinement: 0.0359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes