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Information card for entry 7122822
Preview
| Coordinates | 7122822.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H40 N8 O7 S |
|---|---|
| Calculated formula | C33 H40 N8 O7 S |
| Title of publication | Selective binding of (thio)sulfate and phosphate in water by quaternary ammonium functionalized oligo-ureas |
| Authors of publication | Huang, Zhe; Jia, Chuandong; Wu, Biao; Jansone-Popova, Santa; Seipp, Charles Aaron; Custelcean, Radu |
| Journal of publication | Chemical Communications |
| Year of publication | 2019 |
| a | 17.2362 ± 0.0014 Å |
| b | 16.4307 ± 0.0013 Å |
| c | 19.3949 ± 0.0016 Å |
| α | 90° |
| β | 107.69 ± 0.002° |
| γ | 90° |
| Cell volume | 5233 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1044 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1368 |
| Weighted residual factors for all reflections included in the refinement | 0.1519 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.877 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7122822.cif |
| 213049 | 2019-01-15 | cif/ Adding structures of 7122822 via cif-deposit CGI script. |
7122822.cif |
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Users of the data should acknowledge the original authors of the
structural data.