Information card for entry 2228785

Structure parameters

• Chemical name: Piperazine-1,4-diium bis(hydrogen 2-propyl-1<i>H</i>-imidazole-4,5-dicarboxylate) monohydrate
• Formula: C20 H32 N6 O9
• Calculated formula: C20 H32 N6 O9
• SMILES: C(=O)(c1c(C(=O)O)nc(CCC)[nH]1)[O-].C1[NH2+]CC[NH2+]C1.O.C(=O)(c1c(C(=O)O)nc(CCC)[nH]1)[O-]
• Title of publication: Piperazine-1,4-diium bis(hydrogen 2-propyl-1<i>H</i>-imidazole-4,5-dicarboxylate) monohydrate
• Authors of publication: Gao, Zhu-Qing; Gu, Jin-Zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o31
• a: 11.288 ± 0.002 Å
• b: 15.965 ± 0.003 Å
• c: 14.449 ± 0.004 Å
• α: 90°
• β: 101.296 ± 0.012°
• γ: 90°
• Cell volume: 2553.5 ± 1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes