Information card for entry 2229045

Structure parameters

• Common name: 1-methylpiperazine-1,4-diium dipicrate
• Chemical name: 1-methylpiperazine-1,4-diium bis(2,4,6-trinitrophenolate)
• Formula: C17 H18 N8 O14
• Calculated formula: C17 H18 N8 O14
• SMILES: c1([O-])c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.c1([O-])c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.[NH+]1(C)CC[NH2+]CC1
• Title of publication: 1-Methylpiperazine-1,4-diium dipicrate
• Authors of publication: Dutkiewicz, Grzegorz; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o390 - o391
• a: 8.2001 ± 0.0012 Å
• b: 10.178 ± 0.0015 Å
• c: 13.7399 ± 0.0018 Å
• α: 89.798 ± 0.012°
• β: 78.13 ± 0.011°
• γ: 81.558 ± 0.012°
• Cell volume: 1109.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0612
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes