Information card for entry 2217960

Structure parameters

• Chemical name: piperazine-1,4-diium‒picrate‒piperazine (1/2/1)
• Formula: C20 H26 N10 O14
• Calculated formula: C20 H26 N10 O14
• SMILES: c1(cc(cc(c1[O-])N(=O)=O)N(=O)=O)N(=O)=O.C1[NH2+]CC[NH2+]C1.C1NCCNC1.c1(cc(cc(c1[O-])N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Three-dimensional network in piperazine-1,4-diium‒picrate‒piperazine (1/2/1)
• Authors of publication: Wang, Zhong-Long; Jia, Li-Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o665 - o666
• a: 7.715 ± 0.0006 Å
• b: 8.1658 ± 0.0006 Å
• c: 11.3024 ± 0.0008 Å
• α: 98.14 ± 0.001°
• β: 98.974 ± 0.001°
• γ: 109.25 ± 0.001°
• Cell volume: 649.62 ± 0.08 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0766
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes