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Information card for entry 4507764
Preview
| Coordinates | 4507764.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C81 H162 N11 O19 P3 |
|---|---|
| Calculated formula | C81 H162 N11 O19 P3 |
| SMILES | P(=O)([O-])(O)O.O=C(NCCCC)Nc1ccccc1NC(=O)Nc1ccc(NC(=O)Nc2ccccc2NC(=O)NCCCC)cc1.P(=O)([O-])(O)O.P(=O)(O)(O)[O-].[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O.O.O=C(C)C |
| Title of publication | Dihydrogen Phosphate Clusters: Trapping H2PO4–Tetramers and Hexamers in Urea-Functionalized Molecular Crystals |
| Authors of publication | Rajbanshi, Arbin; Wan, Shun; Custelcean, Radu |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 5 |
| Pages of publication | 2233 |
| a | 13.9538 ± 0.0015 Å |
| b | 17.1425 ± 0.0018 Å |
| c | 22.245 ± 0.002 Å |
| α | 99.483 ± 0.002° |
| β | 90.133 ± 0.003° |
| γ | 113.454 ± 0.002° |
| Cell volume | 4801.2 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.152 |
| Residual factor for significantly intense reflections | 0.0876 |
| Weighted residual factors for significantly intense reflections | 0.233 |
| Weighted residual factors for all reflections included in the refinement | 0.2694 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507764.cif |
| 179613 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77. |
4507764.cif |
| 85674 | 2013-05-07 | cif/ Adding structures of 4507763, 4507764, 4507765 via cif-deposit CGI script. |
4507764.cif |
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Users of the data should acknowledge the original authors of the
structural data.