Information card for entry 2013298

Structure parameters

• Common name: copper acetylenedicarboxylate tetrahydrate
• Chemical name: catena-poly[[[triaquacopper(II)]-μ-acetylenedicarboxylato-κ^2^O:O''] hydrate]
• Formula: C4 H8 Cu O8
• Calculated formula: C4 H8 Cu O8
• SMILES: [Cu](OC(=O)C#CC(=O)[O-])([OH2])([OH2])([OH2])OC(=O)C#CC(=O)O[Cu]([OH2])([OH2])[OH2].O.O
• Title of publication: [Cu{C~2~(COO)~2~}(H~2~O)~3~]·H~2~O, the first copper complex of acetylenedicarboxylic acid
• Authors of publication: Billetter, Heinrich; Hohn, Frauke; Pantenburg, Ingo; Ruschewitz, Uwe
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: m130 - m131
• a: 6.5261 ± 0.0008 Å
• b: 7.0683 ± 0.0009 Å
• c: 18.417 ± 0.002 Å
• α: 90°
• β: 90.418 ± 0.01°
• γ: 90°
• Cell volume: 849.52 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes