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Information card for entry 4513548
Preview
| Coordinates | 4513548.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H44 N10 O19 P2 S |
|---|---|
| Calculated formula | C29 H44 N10 O19 P2 S |
| SMILES | P(=O)([O-])(O)O.P(=O)(O)(O)O.[NH+](CCNC(=O)Nc1ccc(N(=O)=O)cc1)(CCNC(=O)Nc1ccc(N(=O)=O)cc1)CCNC(=O)Nc1ccc(N(=O)=O)cc1.S(C)(=O)C.O |
| Title of publication | Self-Assembly of a Tris(Urea) Receptor as Tetrahedral Cage for the Encapsulation of a Discrete Tetrameric Mixed Phosphate Cluster (H2PO4–•HPO42–)2 |
| Authors of publication | Chutia, Romen; Dey, Sandeep Kumar; Das, Gopal |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 10 |
| Pages of publication | 4993 |
| a | 12.9811 ± 0.0014 Å |
| b | 22.848 ± 0.003 Å |
| c | 14.6435 ± 0.0015 Å |
| α | 90° |
| β | 103.82 ± 0.006° |
| γ | 90° |
| Cell volume | 4217.4 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1148 |
| Residual factor for significantly intense reflections | 0.0678 |
| Weighted residual factors for significantly intense reflections | 0.1766 |
| Weighted residual factors for all reflections included in the refinement | 0.2006 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.171 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513548.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4513548.cif |
| 170046 | 2015-11-06 | cif/ Updating files of 4513547, 4513548, 4513549 Original log message: Adding full bibliography for 4513547--4513549.cif. |
4513548.cif |
| 153736 | 2015-08-28 | cif/ Adding structures of 4513547, 4513548, 4513549 via cif-deposit CGI script. |
4513548.cif |
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