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Information card for entry 7216724
Preview
| Coordinates | 7216724.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H46 N8 O6 P2 |
|---|---|
| Calculated formula | C34 H46 N8 O6 P2 |
| SMILES | P(=O)(O)(O)c1ccccc1.P(=O)(O)([O-])c1ccccc1.n1[nH]c(c(c1C)Cc1c([nH][nH+]c1C)C)C.n1[nH]c(c(c1C)Cc1c(n[nH]c1C)C)C |
| Title of publication | A supramolecular approach towards the construction of molecular salts using phosphonic acid and pyrazole |
| Authors of publication | Singh, Udai P.; Narang, Shikha |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 33 |
| Pages of publication | 7777 |
| a | 26.1677 ± 0.001 Å |
| b | 16.0917 ± 0.0008 Å |
| c | 8.6296 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3633.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.1077 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.1125 |
| Weighted residual factors for all reflections included in the refinement | 0.1441 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 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. |
7216724.cif |
| 180498 | 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 7/21/67. |
7216724.cif |
| 121621 | 2014-08-08 | cif/ Updating files of 7216721, 7216722, 7216723, 7216724, 7216725, 7216726 Original log message: Adding full bibliography for 7216721--7216726.cif. |
7216724.cif |
| 117977 | 2014-06-23 | cif/ Adding structures of 7216721, 7216722, 7216723, 7216724, 7216725, 7216726 via cif-deposit CGI script. |
7216724.cif |
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Users of the data should acknowledge the original authors of the
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