Information card for entry 2005929

Structure parameters

• Formula: C13 H14 Cu N2 O6
• Calculated formula: C13 H14 Cu N2 O6
• SMILES: [Cu]12([OH2])([n]3c(c4[n]2cccc4)cccc3)OC(=O)CC(=O)O1.O
• Title of publication: Metal‒α,ω-Dicarboxylate Complexes. I. Aqua(2,2'-bipyridyl-<i>N</i>,<i>N</i>')(malonato-<i>O</i>,<i>O</i>')copper(II) Monohydrate
• Authors of publication: Suresh, E.; Bhadbhade, M. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 193 - 195
• a: 7.138 ± 0.003 Å
• b: 10.148 ± 0.004 Å
• c: 10.686 ± 0.002 Å
• α: 105.81 ± 0.03°
• β: 104.54 ± 0.02°
• γ: 105.3 ± 0.03°
• Cell volume: 673.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0411
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections: 0.1066
• Weighted residual factors for significantly intense reflections: 0.1034
• Goodness-of-fit parameter for all reflections: 1.046
• Goodness-of-fit parameter for significantly intense reflections: 1.068
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No