Information card for entry 2229486

Structure parameters

• Chemical name: Diaquabis[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3- <i>d</i>]pyrimidine-6-carboxylato]copper(II) bis[4-(4-carboxyphenoxy)benzoate]
• Formula: C56 H56 Cu N10 O18
• Calculated formula: C56 H56 Cu N10 O18
• SMILES: [O-]C(=O)c1ccc(Oc2ccc(cc2)C(=O)O)cc1.[Cu]12(OC(=O)c3c(c4cnc(N5CC[NH2+]CC5)nc4n(c3)CC)=[O]1)OC(=O)c1c(c3cnc(N4CC[NH2+]CC4)nc3n(c1)CC)=[O]2.O.O=C([O-])c1ccc(Oc2ccc(cc2)C(=O)O)cc1.O
• Title of publication: Diaquabis[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3-<i>d</i>]pyrimidine-6-carboxylato]copper(II) bis[4-(4-carboxyphenoxy)benzoate]
• Authors of publication: Sun, Dian-Zhen; Zhang, Guang-Ju; Chen, Hai-Yan; He, Jiang-Hong; Yan, Shi-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: m388
• a: 8.611 ± 0.008 Å
• b: 12.555 ± 0.012 Å
• c: 13.436 ± 0.012 Å
• α: 76.222 ± 0.01°
• β: 73.299 ± 0.01°
• γ: 81.015 ± 0.01°
• Cell volume: 1345 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0576
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes