Information card for entry 2007112

Structure parameters

• Formula: C18 H22 Cu N4 O10
• Calculated formula: C18 H22 Cu N4 O10
• SMILES: [Cu]12([n]3c(c(C(=O)OC)nc(c3C(=O)O1)C)C)([n]1c(c(C(=O)OC)nc(c1C(=O)O2)C)C)([OH2])[OH2]
• Title of publication: Diaquabis(5-methoxycarbonyl-3,6-dimethylpyrazine-2-carboxylato-<i>N</i>^1^,<i>O</i>)copper(II)
• Authors of publication: Yi Wang; Helen Stoeckli-Evans
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 306 - 308
• a: 8.907 ± 0.001 Å
• b: 10.042 ± 0.002 Å
• c: 11.927 ± 0.002 Å
• α: 90°
• β: 103.64 ± 0.01°
• γ: 90°
• Cell volume: 1036.7 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.116
• Weighted residual factors for significantly intense reflections: 0.089
• Goodness-of-fit parameter for all reflections: 1.144
• Goodness-of-fit parameter for significantly intense reflections: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes