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Information card for entry 8105238
Preview
| Coordinates | 8105238.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H13 Cl N4 O6 |
|---|---|
| Calculated formula | C19 H13 Cl N4 O6 |
| SMILES | Clc1ccc(/N=C/c2cc[nH+]cc2)cc1.O=N(=O)c1cc(C(=O)[O-])cc(N(=O)=O)c1 |
| Title of publication | Crystal structure of (E)-4-((4-chlorophenylimino)methyl)pyridinium 3,5-dinitrobenzoate, C19H13ClN4O6 |
| Authors of publication | Akintayo, Damilola Caleb; Zamisa, Sizwe J.; Omondi, Bernard; Jonnalagadda, Sreekantha B. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2020 |
| Journal volume | 235 |
| Journal issue | 3 |
| Pages of publication | 621 - 623 |
| a | 4.8032 ± 0.0001 Å |
| b | 19.5545 ± 0.0005 Å |
| c | 19.6915 ± 0.0006 Å |
| α | 90° |
| β | 90.64 ± 0.001° |
| γ | 90° |
| Cell volume | 1849.39 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.01 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 | 0.043 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.1011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275393 (current) | 2022-05-13 | cif/ Adding structures of 8105238 via cif-deposit CGI script. |
8105238.cif |
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Users of the data should acknowledge the original authors of the
structural data.