Information card for entry 2232316

Structure parameters

• Common name: Creatininium hydrogen maleate
• Chemical name: 2-amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-3-ium 3-carboxyprop-2-enoate
• Formula: C8 H11 N3 O5
• Calculated formula: C8 H11 N3 O5
• SMILES: CN1CC(=O)NC1=[NH2+].O=C([O-])/C=C\C(=O)O
• Title of publication: Creatininium hydrogen maleate
• Authors of publication: Jahubar Ali, A.; Athimoolam, S.; Asath Bahadur, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2905
• a: 5.6271 ± 0.0004 Å
• b: 24.8915 ± 0.0017 Å
• c: 7.7752 ± 0.0006 Å
• α: 90°
• β: 108.69 ± 0.02°
• γ: 90°
• Cell volume: 1031.62 ± 0.18 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: 0.0395
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1019
• 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: Yes