Information card for entry 2237297

Structure parameters

• Chemical name: Diaqua(5-carboxybenzene-1,3-dicarboxylato-κ<i>O</i>^1^)[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3-<i>d</i>]pyrimidine-6-carboxylato-κ^2^<i>O</i>^5^,<i>O</i>^6^]zinc monohydrate
• Formula: C23 H27 N5 O12 Zn
• Calculated formula: C23 H27 N5 O12 Zn
• SMILES: [Zn]1(OC(=O)c2cn(c3nc(N4CC[NH2+]CC4)ncc3c2=[O]1)CC)([OH2])([OH2])OC(=O)c1cc(cc(c1)C(=O)O)C(=O)[O-].O
• Title of publication: Diaqua(5-carboxybenzene-1,3-dicarboxylato-κ<i>O</i>^1^)[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3-<i>d</i>]pyrimidine-6-carboxylato-κ^2^<i>O</i>^5^,<i>O</i>^6^]zinc monohydrate
• Authors of publication: Ye, Zhong-Li; Xin, Guang-Hua; Zhang, Fu-Tian; Xiao, Dong-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: m127
• a: 13.5019 ± 0.0011 Å
• b: 12.5743 ± 0.001 Å
• c: 17.7314 ± 0.001 Å
• α: 90°
• β: 125.575 ± 0.004°
• γ: 90°
• Cell volume: 2448.5 ± 0.3 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: 0.031
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes