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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 |
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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 |
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The link is: https://www.crystallography.net/2022649.html
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Users of the data should acknowledge the original authors of the
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