Information card for entry 2229636

Structure parameters

• Chemical name: Bis[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3- <i>d</i>]pyrimidine-6-carboxylic acid] 2,5-dicarboxybenzene-1,4-dicarboxylate octahydrate
• Formula: C38 H56 N10 O22
• Calculated formula: C38 H56 N10 O22
• SMILES: C(=O)(c1cn(c2nc(N3CC[NH2+]CC3)ncc2c1=O)CC)O.OC(=O)c1cc(c(cc1C(=O)[O-])C(=O)O)C(=O)[O-].O.O.O.O.C(=O)(c1c(=O)c2cnc(N3CC[NH2+]CC3)nc2n(c1)CC)O.O.O.O.O
• Title of publication: Bis[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3-<i>d</i>]pyrimidine-6-carboxylic acid] 2,5-dicarboxybenzene-1,4-dicarboxylate octahydrate
• Authors of publication: Zhang, Guang-Ju; He, Jiang-Hong; Yan, Shi-Wei; Ye, Zhong-Li; Xin, Guang-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o1011 - o1012
• a: 8.8336 ± 0.0016 Å
• b: 11.103 ± 0.002 Å
• c: 12.445 ± 0.002 Å
• α: 83.01 ± 0.002°
• β: 76.737 ± 0.002°
• γ: 73.831 ± 0.002°
• Cell volume: 1138.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes