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Information card for entry 2022647
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| Coordinates | 2022647.cif |
|---|---|
| Structure factors | 2022647.hkl |
| Original IUCr paper | HTML |
| Common name | Creatininium bromide |
|---|---|
| Chemical name | 2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-3-ium bromide |
| Formula | C4 H8 Br N3 O |
| Calculated formula | C4 H8 Br N3 O |
| SMILES | [Br-].N1(C(=[NH+]C(=O)C1)N)C |
| 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 | 8.7252 ± 0.0004 Å |
| b | 7.7772 ± 0.0004 Å |
| c | 10.7406 ± 0.0005 Å |
| α | 90° |
| β | 97.969 ± 0.001° |
| γ | 90° |
| Cell volume | 721.79 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0289 |
| Residual factor for significantly intense reflections | 0.0215 |
| Weighted residual factors for significantly intense reflections | 0.0464 |
| Weighted residual factors for all reflections included in the refinement | 0.0494 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276892 (current) | 2022-07-23 | cif/ hkl/ Adding structures of 2022647, 2022648, 2022649 via cif-deposit CGI script. |
2022647.cif 2022647.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.