Information card for entry 2232599

Structure parameters

• Chemical name: 1-(2-Azaniumylethyl)piperazine-1,4-diium trinitrate
• Formula: C6 H18 N6 O9
• Calculated formula: C6 H18 N6 O9
• SMILES: O=N(=O)[O-].[NH+]1(CC[NH2+]CC1)CC[NH3+].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: 1-(2-Azaniumylethyl)piperazine-1,4-diium trinitrate
• Authors of publication: Rademeyer, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3301
• a: 7.7946 ± 0.0006 Å
• b: 8.932 ± 0.0006 Å
• c: 19.691 ± 0.0013 Å
• α: 90°
• β: 96.635 ± 0.006°
• γ: 90°
• Cell volume: 1361.73 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0726
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes