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Information card for entry 7214103
Preview
| Coordinates | 7214103.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H24 N O5 P |
|---|---|
| Calculated formula | C13 H24 N O5 P |
| SMILES | P(=O)(Oc1c(cc([NH3+])cc1C(C)C)C(C)C)(O)[O-].OC |
| Title of publication | Pseudopolymorphism leading and two different supramolecular aggregations in a phosphate monoester: role of a rare water-dimer |
| Authors of publication | Kalita, Alok Ch.; Sharma, Kamna; Murugavel, Ramaswamy |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 1 |
| Pages of publication | 51 |
| a | 11.946 ± 0.005 Å |
| b | 11.952 ± 0.005 Å |
| c | 12.21 ± 0.005 Å |
| α | 116.916 ± 0.007° |
| β | 90.454 ± 0.004° |
| γ | 92.865 ± 0.007° |
| Cell volume | 1551.6 ± 1.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0654 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214103.cif |
| 180472 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/41. |
7214103.cif |
| 105242 | 2014-03-12 | cif/ Adding structures of 7214102, 7214103, 7214104 via cif-deposit CGI script. |
7214103.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.