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Information card for entry 2022324
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| Coordinates | 2022324.cif |
|---|---|
| Structure factors | 2022324.hkl |
| Original IUCr paper | HTML |
| Common name | Acriflavinium 3,5-dinitrobenzoate‒3,5-dinitrobenzoic acid‒water (1/1/1) |
|---|---|
| Chemical name | 3,6-Diamino-10-methylacridin-10-ium 3,5-dinitrobenzoate‒3,5-dinitrobenzoic acid‒water (1/1/1) |
| Formula | C28 H23 N7 O13 |
| Calculated formula | C28 H23 N7 O13 |
| Title of publication | Structural characterization and theoretical calculations of the monohydrate of the 1:2 cocrystal salt formed from acriflavine and 3,5-dinitrobenzoic acid |
| Authors of publication | Marczak, Maria; Biereg, Kinga; Zadykowicz, Beata; Sikorski, Artur |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 2 |
| Pages of publication | 116 - 122 |
| a | 7.4532 ± 0.00017 Å |
| b | 8.26902 ± 0.00019 Å |
| c | 23.1876 ± 0.0006 Å |
| α | 90° |
| β | 97.362 ± 0.002° |
| γ | 90° |
| Cell volume | 1417.29 ± 0.06 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0353 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0894 |
| Weighted residual factors for all reflections included in the refinement | 0.0901 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 262767 (current) | 2021-03-05 | cif/ Updating files of 2022324 Original log message: Adding full bibliography for 2022324.cif. |
2022324.cif 2022324.hkl |
| 261294 | 2021-01-28 | cif/ hkl/ Adding structures of 2022324 via cif-deposit CGI script. |
2022324.cif 2022324.hkl |
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Users of the data should acknowledge the original authors of the
structural data.