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Information card for entry 2022649
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| Coordinates | 2022649.cif |
|---|---|
| Structure factors | 2022649.hkl |
| Original IUCr paper | HTML |
| Common name | Creatininium 3,5-dinitrobenzoate |
|---|---|
| Chemical name | 2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-3-ium 3,5-dinitrobenzoate |
| Formula | C11 H11 N5 O7 |
| Calculated formula | C11 H11 N5 O7 |
| SMILES | C1C(=O)[NH+]=C(N1C)N.N(=O)(=O)c1cc(cc(c1)N(=O)=O)C(=O)[O-] |
| 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 | 5.4175 ± 0.0008 Å |
| b | 22.634 ± 0.003 Å |
| c | 11.3668 ± 0.0016 Å |
| α | 90° |
| β | 98.696 ± 0.003° |
| γ | 90° |
| Cell volume | 1377.8 ± 0.3 Å3 |
| 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 | 0.0877 |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for significantly intense reflections | 0.1786 |
| Weighted residual factors for all reflections included in the refinement | 0.1961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
2022649.cif 2022649.hkl |
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Users of the data should acknowledge the original authors of the
structural data.