Information card for entry 1519950

Structure parameters

• Chemical name: fumaric acid & 1-methylpiperazine
• Formula: C22 H36 N4 O12
• Calculated formula: C22 H36 N4 O12
• SMILES: O=C([O-])/C=C/C(=O)[O-].O=C(O)/C=C/C(=O)O.O=C([O-])/C=C/C(=O)[O-].[NH+]1(CC[NH2+]CC1)C.[NH+]1(CC[NH2+]CC1)C
• Title of publication: 1-Methylpiperazinium fumarate hemifumaric acid
• Authors of publication: Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 554
• a: 6.7452 ± 0.0003 Å
• b: 8.7155 ± 0.0005 Å
• c: 11.3058 ± 0.0006 Å
• α: 101.834 ± 0.003°
• β: 91.509 ± 0.003°
• γ: 92.367 ± 0.003°
• Cell volume: 649.55 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1131
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No