Information card for entry 2020713

Structure parameters

• Chemical name: <i>catena</i>-Poly[[bis{1-[(1<i>H</i>-benzotriazol-1-yl)methyl]-1<i>H</i>-1,3-imidazole-κ<i>N</i>^3^}copper(II)]-μ-benzene-1,3-dicarboxylato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^]
• Formula: C28 H28 Cu N10 O7
• Calculated formula: C28 H28 Cu N10 O7
• SMILES: [Cu]([n]1cn(cc1)Cn1nnc2c1cccc2)([n]1cn(cc1)Cn1nnc2c1cccc2)(OC(=O)c1cc(C(=O)[O-])ccc1)([OH2])OC(=O)c1cc(C(=O)O[Cu]([n]2cn(cc2)Cn2nnc3c2cccc3)([n]2cn(cc2)Cn2nnc3c2cccc3)[OH2])ccc1.O.O.O.O
• Title of publication: A new one-dimensional Cu^II^ complex with a three-dimensional supramolecular architecture incorporating benzene-1,3-dicarboxylate and 1-[(1<i>H</i>-benzotriazol-1-yl)methyl]-1<i>H</i>-imidazole
• Authors of publication: Li, Jian-Hua; Zhu, Meng-Di; Huang, Qiu-Ying
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 91 - 96
• a: 10.174 ± 0.002 Å
• b: 12.538 ± 0.003 Å
• c: 13.665 ± 0.003 Å
• α: 63.45 ± 0.03°
• β: 77.06 ± 0.03°
• γ: 73.02 ± 0.03°
• Cell volume: 1482.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0789
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.148
• 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