Information card for entry 2234635

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[aquabis(1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II)]- μ-furan-2,5-dicarboxylato-κ^2^<i>O</i>^2^:<i>O</i>^5^] trihydrate]
• Formula: C12 H18 Cu N4 O9
• Calculated formula: C12 H18 Cu N4 O9
• SMILES: [Cu](OC(=O)c1oc(cc1)C(=O)[O-])([n]1cc[nH]c1)([n]1cc[nH]c1)([OH2])OC(=O)c1oc(C(=O)O[Cu]([n]2cc[nH]c2)([n]2cc[nH]c2)[OH2])cc1.O.O.O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[aquabis(1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II)]-μ-furan-2,5-dicarboxylato-κ^2^<i>O</i>^2^:<i>O</i>^5^] trihydrate]
• Authors of publication: Li, Ya-Feng; Xu, Yue; Qin, Xiao-Lin; Gao, Wen-Yuan; Gao, Yue
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m659
• a: 7.5725 ± 0.0015 Å
• b: 13.339 ± 0.003 Å
• c: 18.881 ± 0.005 Å
• α: 90°
• β: 113.42 ± 0.03°
• γ: 90°
• Cell volume: 1750 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0452
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes