Information card for entry 2016510

Structure parameters

• Common name: tetrahydrated calcium bromide complex of dihydroxyacetone
• Chemical name: bis(μ-dihydroxyacetone)bis[tetraaquacalcium(II)] tetrabromide
• Formula: C6 H28 Br4 Ca2 O14
• Calculated formula: C6 H28 Br4 Ca2 O14
• 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: 9.225 ± 0.002 Å
• b: 9.143 ± 0.002 Å
• c: 14.504 ± 0.003 Å
• α: 90.73 ± 0.03°
• β: 100.01 ± 0.03°
• γ: 92.84 ± 0.03°
• Cell volume: 1202.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes