Information card for entry 2203916

Structure parameters

• Chemical name: Piperazinediium 3-nitrophthalate dihydrate
• Formula: C12 H19 N3 O8
• Calculated formula: C12 H19 N3 O8
• SMILES: O=N(=O)c1cccc(C(=O)[O-])c1C(=O)[O-].[NH2+]1CC[NH2+]CC1.O.O
• Title of publication: Piperazinediium 3-nitrophthalate dihydrate
• Authors of publication: Guo, Ming-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1236 - o1238
• a: 18.436 ± 0.008 Å
• b: 6.551 ± 0.003 Å
• c: 24.274 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2932 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes