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Information card for entry 2022736
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| Coordinates | 2022736.cif |
|---|---|
| Structure factors | 2022736.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-(4-Nitrophenyl)piperazin-1-ium 2-iodobenzoate hemihydrate |
|---|---|
| Formula | C34 H38 I2 N6 O9 |
| Calculated formula | C34 H38 I2 N6 O9 |
| Title of publication | Syntheses and crystal structures of three salts of 1-(4-nitro-phenyl)-piperazine. |
| Authors of publication | Prasad, Holehundi J Shankara; Devaraju, ?; Yathirajan, Hemmige S.; Akkurt, Mehmet; Foro, Sabine; Balerao, Rishik; Butcher, Ray J. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 5 |
| Pages of publication | 423 - 427 |
| a | 7.3949 ± 0.0006 Å |
| b | 9.344 ± 0.0008 Å |
| c | 14.498 ± 0.001 Å |
| α | 104.967 ± 0.008° |
| β | 94.707 ± 0.007° |
| γ | 107.43 ± 0.008° |
| Cell volume | 909.44 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0856 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.0994 |
| Weighted residual factors for all reflections included in the refinement | 0.1169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284385 (current) | 2023-06-06 | cif/ Updating files of 2022734, 2022735, 2022736 Original log message: Adding full bibliography for 2022734--2022736.cif. |
2022736.cif 2022736.hkl |
| 282497 | 2023-04-07 | cif/ hkl/ Adding structures of 2022734, 2022735, 2022736 via cif-deposit CGI script. |
2022736.cif 2022736.hkl |
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Users of the data should acknowledge the original authors of the
structural data.