Information card for entry 1519953

Structure parameters

• Chemical name: 1-Methylpiperazinium oxalate dihydrate
• Formula: C7 H18 N2 O6
• Calculated formula: C7 H18 N2 O6
• SMILES: C(=O)(C(=O)[O-])[O-].C1C[NH2+]CC[NH+]1C.O.O
• Title of publication: 1-Methylpiperazine oxalate dihydrate
• Authors of publication: Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 566
• a: 8.2165 ± 0.0004 Å
• b: 7.0534 ± 0.0005 Å
• c: 10.0677 ± 0.0007 Å
• α: 90°
• β: 104.266 ± 0.004°
• γ: 90°
• Cell volume: 565.47 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No