Information card for entry 2203497

Structure parameters

• Chemical name: 4-Ammonio-1-methylpiperazin-1-ium oxalate dihydrate
• Formula: C7 H19 N3 O6
• Calculated formula: C7 H19 N3 O6
• SMILES: O=C([O-])C(=O)[O-].[NH3+]N1CC[NH+](CC1)C.O.O
• Title of publication: 4-Ammonio-1-methylpiperazin-1-ium oxalate dihydrate
• Authors of publication: Guo, Ming-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o576 - o577
• a: 10 ± 0.002 Å
• b: 9.9641 ± 0.0016 Å
• c: 11.661 ± 0.004 Å
• α: 90°
• β: 97.502 ± 0.008°
• γ: 90°
• Cell volume: 1152 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes