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Information card for entry 2022748
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| Coordinates | 2022748.cif |
|---|---|
| Structure factors | 2022748.hkl |
| Original IUCr paper | HTML |
| Common name | Triethyl 5'-amino-2',4'-dicyano-4,4''-difluoro-1',2',3',4'-tetrahydro-[1,1':3',1''-terphenyl]-2',4',6'-tricarboxylate |
|---|---|
| Chemical name | 1,3,5-Triethyl 2-amino-3,5-dicyano-4,6-bis(4-fluorophenyl)cyclohex-1-ene-1,3,5-tricarboxylate |
| Formula | C29 H27 F2 N3 O6 |
| Calculated formula | C29 H27 F2 N3 O6 |
| Title of publication | Structural, Hirshfeld surface and three-dimensional inter-action-energy studies of 1,3,5-triethyl 2-amino-3,5-di-cyano-4,6-bis-(4-fluoro-phen-yl)cyclo-hex-1-ene-1,3,5-tri-carboxyl-ate. |
| Authors of publication | Chandana, S. N.; Ganesha, D. P.; Sreenatha, N. R.; Harisha, A. S.; Lakshminarayana, B. N. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 5 |
| Pages of publication | 446 - 450 |
| a | 12.0884 ± 0.0011 Å |
| b | 17.0492 ± 0.0016 Å |
| c | 13.5966 ± 0.0011 Å |
| α | 90° |
| β | 100.008 ± 0.003° |
| γ | 90° |
| Cell volume | 2759.6 ± 0.4 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1239 |
| Residual factor for significantly intense reflections | 0.0874 |
| Weighted residual factors for significantly intense reflections | 0.1934 |
| Weighted residual factors for all reflections included in the refinement | 0.2142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.138 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284389 (current) | 2023-06-06 | cif/ Updating files of 2022748 Original log message: Adding full bibliography for 2022748.cif. |
2022748.cif 2022748.hkl |
| 282653 | 2023-04-15 | cif/ hkl/ Adding structures of 2022748 via cif-deposit CGI script. |
2022748.cif 2022748.hkl |
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