Information card for entry 2212837

Structure parameters

• Common name: Creatininium benzoate
• Chemical name: 1-Methyl-4-oxotetrahydro-2H-imidazol-2-iminium benzoate
• Formula: C11 H13 N3 O3
• Calculated formula: C11 H13 N3 O3
• SMILES: C1(N(CC(=O)[NH+]=1)C)N.C(=O)(c1ccccc1)[O-]
• Title of publication: Creatininium benzoate
• Authors of publication: S. Asath Bahadur; S. Sivapragasam; R. Sayee Kannan; B. Sridhar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1714 - o1716
• a: 8.5574 ± 0.0005 Å
• b: 6.2094 ± 0.0004 Å
• c: 22.0169 ± 0.0014 Å
• α: 90°
• β: 99.904 ± 0.001°
• γ: 90°
• Cell volume: 1152.46 ± 0.12 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: 0.04
• Residual factor for significantly intense reflections: 0.0373
• 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: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes