Information card for entry 2012941

Structure parameters

• Common name: cadmium acetylenedicarboxylate tetrahydrate
• Chemical name: catena-poly[[[triaquacadmium(II)]-μ-acetylenedicarboxylato-κ^4^O,O':O'',O'''] monohydrate]
• Formula: C4 H8 Cd O8
• Calculated formula: C4 H8 Cd O8
• SMILES: [Cd]1([OH2])([OH2])([OH2])[O]=C(O1)C#CC1=[O][Cd]2([OH2])([OH2])([OH2])(O1)[O]=C(O2)C#CC(=O)[O-].O.O
• Title of publication: [Cd{C~2~(COO)~2~}(H~2~O)~3~]·H~2~O, the first cadmium salt of acetylenedicarboxylic acid
• Authors of publication: Ruschewitz, Uwe; Pantenburg, Ingo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: m483 - m484
• a: 6.8195 ± 0.0007 Å
• b: 7.953 ± 0.001 Å
• c: 16.387 ± 0.002 Å
• α: 90°
• β: 99.811 ± 0.008°
• γ: 90°
• Cell volume: 875.76 ± 0.18 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• 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: 0.028
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes