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Information card for entry 4507765
Preview
| Coordinates | 4507765.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C45 H91 N6 O10 P2 |
|---|---|
| Calculated formula | C45 H91 N6 O10 P2 |
| 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 | 12.5433 ± 0.0014 Å |
| b | 15.2724 ± 0.0016 Å |
| c | 16.78 ± 0.0018 Å |
| α | 83.775 ± 0.002° |
| β | 79.502 ± 0.002° |
| γ | 68.296 ± 0.002° |
| Cell volume | 2933.6 ± 0.6 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 | 0.1317 |
| Residual factor for significantly intense reflections | 0.0934 |
| Weighted residual factors for significantly intense reflections | 0.2727 |
| Weighted residual factors for all reflections included in the refinement | 0.3062 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| 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. |
4507765.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. |
4507765.cif |
| 85674 | 2013-05-07 | cif/ Adding structures of 4507763, 4507764, 4507765 via cif-deposit CGI script. |
4507765.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.