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Information card for entry 2243860
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| Coordinates | 2243860.cif |
|---|---|
| Structure factors | 2243860.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate |
|---|---|
| Formula | C14 H12.448 N4 O7.224 |
| Calculated formula | C14 H12 N4 O7.224 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate |
| Authors of publication | Atioğlu, Zeliha; Akkurt, Mehmet; Mammadova, Gunay Z.; Huseynov, Fatali E.; Hajiyeva, Sevinj R.; Shamilov, Nazim T.; Bhattarai, Ajaya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 7 |
| Pages of publication | 759 - 764 |
| a | 24.2097 ± 0.0011 Å |
| b | 12.6311 ± 0.0006 Å |
| c | 10.4022 ± 0.0005 Å |
| α | 90° |
| β | 113.133 ± 0.002° |
| γ | 90° |
| Cell volume | 2925.2 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0371 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0981 |
| Weighted residual factors for all reflections included in the refinement | 0.1022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266841 (current) | 2021-07-01 | cif/ hkl/ Adding structures of 2243860 via cif-deposit CGI script. |
2243860.cif 2243860.hkl |
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Users of the data should acknowledge the original authors of the
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