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Information card for entry 2244222
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| Coordinates | 2244222.cif |
|---|---|
| Structure factors | 2244222.hkl |
| Original IUCr paper | HTML |
| Chemical name | (5<i>E</i>,5'<i>E</i>,6<i>Z</i>,6'<i>Z</i>)-6,6'-[Ethane-1,2-diylbis(azanylylidene)]bis{5-[2-(4-fluorophenyl)hydrazono]-3,3-dimethylcyclohexanone} 2.5-hydrate |
|---|---|
| Formula | C30 H39 F2 N6 O4.5 |
| Calculated formula | C30 H39 F2 N6 O4.5 |
| Title of publication | Crystal structure, Hirshfeld surface analysis and DFT study of (5<i>E</i>,5'<i>E</i>,6<i>Z</i>,6'<i>Z</i>)-6,6'-[ethane-1,2-diyl-bis(aza-nylyl-idene)]bis-{5-[2-(4-fluoro-phen-yl)hydra-zono]-3,3-di-methyl-cyclo-hexa-none} 2.5-hydrate. |
| Authors of publication | Kurbanova, Malahat Musrat; Faizi, Md Serajul Haque; Cinar, Emine Berrin; Jamal, Asif; Çemberci, Mustafa; Sadigova, Arzu; Askerov, Rizvan; Dege, Necmi; Nabi, Tahera |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 4 |
| Pages of publication | 297 - 301 |
| a | 22.7715 ± 0.0019 Å |
| b | 17.2794 ± 0.0015 Å |
| c | 25.64 ± 0.003 Å |
| α | 90° |
| β | 112.297 ± 0.001° |
| γ | 90° |
| Cell volume | 9334.4 ± 1.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1345 |
| Residual factor for significantly intense reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.1482 |
| Weighted residual factors for all reflections included in the refinement | 0.1925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283576 (current) | 2023-05-06 | cif/ Updating files of 2244222 Original log message: Adding full bibliography for 2244222.cif. |
2244222.cif 2244222.hkl |
| 281860 | 2023-03-14 | cif/ hkl/ Adding structures of 2244222 via cif-deposit CGI script. |
2244222.cif 2244222.hkl |
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