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Information card for entry 2022718
Preview
| Coordinates | 2022718.cif |
|---|---|
| Structure factors | 2022718.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Bis[4-(4-nitrophenyl)piperazin-1-ium] bis(4-fluorobenzoate) trihydrate |
|---|---|
| Formula | C34 H42 F2 N6 O11 |
| Calculated formula | C34 H42 F2 N6 O11 |
| Title of publication | Syntheses, crystal structures and Hirshfeld surface analysis of three salts of 1-(4-nitro-phenyl)-piperazine. |
| Authors of publication | Archana, Sreeramapura D.; Foro, Sabine; Yathirajan, Hemmige S.; Kiran Kumar, Haruvegowda; Balerao, Rishik; Butcher, Ray J. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 4 |
| Pages of publication | 373 - 379 |
| a | 16.882 ± 0.002 Å |
| b | 9.719 ± 0.001 Å |
| c | 23.445 ± 0.004 Å |
| α | 90° |
| β | 104.17 ± 0.01° |
| γ | 90° |
| Cell volume | 3729.7 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.2405 |
| Residual factor for significantly intense reflections | 0.0891 |
| Weighted residual factors for significantly intense reflections | 0.1181 |
| Weighted residual factors for all reflections included in the refinement | 0.1536 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283579 (current) | 2023-05-06 | cif/ Updating files of 2022717, 2022718, 2022719 Original log message: Adding full bibliography for 2022717--2022719.cif. |
2022718.cif 2022718.hkl |
| 282401 | 2023-04-05 | cif/ hkl/ Adding structures of 2022717, 2022718, 2022719 via cif-deposit CGI script. |
2022718.cif 2022718.hkl |
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Users of the data should acknowledge the original authors of the
structural data.