Information card for entry 2230253

Structure parameters

• Common name: Creatininium cinnamate
• Chemical name: 2-amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-3-ium 3-phenylprop-2-enoate
• Formula: C13 H15 N3 O3
• Calculated formula: C13 H15 N3 O3
• SMILES: C(=O)(/C=C/c1ccccc1)[O-].C1(N(CC(=O)[NH+]=1)C)N
• Title of publication: Creatininium cinnamate
• Authors of publication: Ali, A. Jahubar; Athimoolam, S.; Bahadur, S. Asath
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1376
• a: 9.168 ± 0.0008 Å
• b: 11.3391 ± 0.0011 Å
• c: 12.707 ± 0.0012 Å
• α: 90°
• β: 104.578 ± 0.002°
• γ: 90°
• Cell volume: 1278.5 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes