Information card for entry 2240690

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[aquabis(1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II)]-\ μ-3-({4-[(2-carboxylatoethyl)carbamoyl]phenyl}formamido)propanoato-\ κ^2^<i>O</i>:<i>O</i>'] dihydrate]
• Formula: C20 H28 Cu N6 O9
• Calculated formula: C20 H28 Cu N6 O9
• SMILES: C(=O)(CCNC(=O)c1ccc(C(=O)NCCC(=O)[O-])cc1)O[Cu]([n]1cc[nH]c1)([OH2])([n]1cc[nH]c1)OC(=O)CCNC(=O)c1ccc(C(=O)NCCC(=O)O[Cu]([n]2cc[nH]c2)([n]2cc[nH]c2)[OH2])cc1.O.O.O.O
• Title of publication: Crystal structure of <i>catena</i>-poly[[[aquabis(1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II)]-μ-3-({4-[(2-carboxylatoethyl)carbamoyl]phenyl}formamido)propanoato-κ^2^<i>O</i>:<i>O</i>'] dihydrate]
• Authors of publication: Liu, Yan; Xu, Liu-Yang; Zhang, Hong-Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: m108 - m109
• a: 27.752 ± 0.005 Å
• b: 5.5793 ± 0.0009 Å
• c: 17.302 ± 0.003 Å
• α: 90°
• β: 115.855 ± 0.002°
• γ: 90°
• Cell volume: 2410.8 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes