Information card for entry 2019933

Structure parameters

• Chemical name: (2-Aminopyrimidine-κ<i>N</i>^1^)aqua(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II)
• Formula: C11 H10 Cu N4 O5
• Calculated formula: C11 H10 Cu N4 O5
• SMILES: [Cu]12([n]3c(C(=O)O1)cccc3C(=O)O2)([n]1c(N)nccc1)[OH2]
• Title of publication: (2-Aminopyrimidine-κ<i>N</i>^1^)aqua(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N,O</i>^6^)copper(II): X-ray and DFT calculated structure
• Authors of publication: Yousefi, Zakieh; Eshtiagh-Hosseini, Hossein; Salimi, Alireza; Soleimannejad, Janet
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: 386 - 393
• a: 7.4376 ± 0.0004 Å
• b: 8.0321 ± 0.0004 Å
• c: 11.422 ± 0.0006 Å
• α: 80.98 ± 0.004°
• β: 87.261 ± 0.004°
• γ: 64.488 ± 0.005°
• Cell volume: 608.05 ± 0.06 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.0402
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes