Information card for entry 2022648

Structure parameters

• Common name: Creatininium 3-aminobenzoate
• Chemical name: 2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-3-ium 3-aminobenzoate
• Formula: C11 H14 N4 O3
• Calculated formula: C11 H14 N4 O3
• SMILES: O=C([O-])c1cc(N)ccc1.O=C1NC(N)=[N+](C)C1
• Title of publication: Synthesis, crystal structure determination and Hirshfeld surface analysis of three new salt forms of creatinine with hydrobromic acid, 3-aminobenzoic acid and 3,5-dinitrobenzoic acid
• Authors of publication: Jeyaraman Selvaraj, Nirmalram; Sathya, Udhayasuriyan; Gomathi, Sundaramoorthy; Jegan Jennifer, Samson; Mathivathanan, Logesh; Abdul Razak, Ibrahim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 8
• a: 7.9887 ± 0.0004 Å
• b: 6.6098 ± 0.0003 Å
• c: 11.4753 ± 0.0006 Å
• α: 90°
• β: 102.08 ± 0.002°
• γ: 90°
• Cell volume: 592.52 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0589
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes