Information card for entry 2012551

Structure parameters

• Chemical name: Aqua[bis(pyrimidin-2-yl-κN)amine](carbonato-κ^2^O,O')copper(II) dihydrate
• Formula: C9 H13 Cu N5 O6
• Calculated formula: C9 H13 Cu N5 O6
• SMILES: [Cu]12([OH2])([n]3c(nccc3)Nc3[n]1cccn3)OC(=O)O2.O.O
• Title of publication: Aqua[bis(pyrimidin-2-yl-κ<i>N</i>)amine](carbonato-κ^2^<i>O</i>,<i>O</i>')copper(II) dihydrate
• Authors of publication: Albada, Gerard A. van; Mutikainen, Ilpo; Turpeinen, Urho; Reedijk, Jan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: m179 - m181
• a: 5.852 ± 0.0012 Å
• b: 12.897 ± 0.003 Å
• c: 16.801 ± 0.003 Å
• α: 90°
• β: 90.87 ± 0.03°
• γ: 90°
• Cell volume: 1267.9 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes