Information card for entry 2211697

Structure parameters

• Chemical name: (Acetylenedicarboxylato)diaqua(1,10-phenanthroline)copper(II) dihydrate
• Formula: C16 H16 Cu N2 O8
• Calculated formula: C16 H16 Cu N2 O8
• SMILES: [Cu]1([n]2cccc3ccc4ccc[n]1c4c23)([OH2])([OH2])OC(=O)C#CC(=O)[O-].O.O
• Title of publication: (Acetylenedicarboxylato)diaqua(1,10-phenanthroline)copper(II) dihydrate
• Authors of publication: Wang, Huan-Yu; Gao, Shan; Huo, Li-Hua; Zhao, Jing-Gui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: m7 - m8
• a: 9.1304 ± 0.0018 Å
• b: 17.414 ± 0.004 Å
• c: 10.964 ± 0.002 Å
• α: 90°
• β: 97.74 ± 0.03°
• γ: 90°
• Cell volume: 1727.4 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0344
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes