Information card for entry 2211717

Structure parameters

• Chemical name: catena-Poly[[[aqua(2-amino-4,6-dimethylpyrimidine-κN^1^)copper(II)]- μ-benzene-1,3-dicarboxylato-κ^2^O^1^:O^3^] 2-amino-4,6-dimethylpyrimidine solvate]
• Formula: C20 H24 Cu N6 O5
• Calculated formula: C20 H24 Cu N6 O5
• SMILES: [Cu]1([n]2c(cc(nc2N)C)C)(OC(=[O]1)c1cc(ccc1)C(=O)[O-])([OH2])OC(=O)c1cc(ccc1)C1=[O][Cu]([OH2])([n]2c(cc(nc2N)C)C)O1.c1(nc(cc(C)n1)C)N.c1(nc(cc(C)n1)C)N
• Title of publication: <i>catena</i>-Poly[[[aqua(2-amino-4,6-dimethylpyrimidine-κ<i>N</i>^1^)copper(II)]-μ-benzene-1,3-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^3^] 2-amino-4,6-dimethylpyrimidine solvate]
• Authors of publication: Li, Na; Wei, Qing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: m184 - m186
• a: 7.8409 ± 0.0002 Å
• b: 21.4009 ± 0.0007 Å
• c: 13.1791 ± 0.0003 Å
• α: 90°
• β: 97.195 ± 0.002°
• γ: 90°
• Cell volume: 2194.07 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes