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Information card for entry 2022648
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| Coordinates | 2022648.cif |
|---|---|
| Structure factors | 2022648.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276892 (current) | 2022-07-23 | cif/ hkl/ Adding structures of 2022647, 2022648, 2022649 via cif-deposit CGI script. |
2022648.cif 2022648.hkl |
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Users of the data should acknowledge the original authors of the
structural data.