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Information card for entry 1542553
Preview
| Coordinates | 1542553.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46.5 H64.5 Cl1.5 N5 O8 P |
|---|---|
| Calculated formula | C46.5 H64.5 Cl1.5 N5 O8 P |
| SMILES | ClC(Cl)Cl.P(=O)([O-])(O)O.O=Cc1[nH]c(cc1)C(c1[nH]c(cc1)C=O)(C)c1cc(ccc1)C(c1[nH]c(cc1)C=O)(c1[nH]c(cc1)C=O)C.[N+](CCCC)(CCCC)(CCCC)CCCC |
| Title of publication | Non-cyclic formylated dipyrromethanes as phosphate anion receptors |
| Authors of publication | Deliomeroglu, Murat K.; Lynch, Vincent M.; Sessler, Jonathan L. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 6 |
| Pages of publication | 3843 |
| a | 9.9599 ± 0.0004 Å |
| b | 14.6932 ± 0.0006 Å |
| c | 16.4802 ± 0.0005 Å |
| α | 81.05 ± 0.003° |
| β | 75.273 ± 0.003° |
| γ | 88.017 ± 0.003° |
| Cell volume | 2304.1 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0641 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1188 |
| Weighted residual factors for all reflections included in the refinement | 0.1237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542553.cif |
| 185135 | 2016-08-07 | cif/ Updating files of 1542550, 1542551, 1542552, 1542553, 1542554 Original log message: Adding full bibliography for 1542550--1542554.cif. |
1542553.cif |
| 176896 | 2016-02-25 | cif/ Adding structures of 1542550, 1542551, 1542552, 1542553, 1542554 via cif-deposit CGI script. |
1542553.cif |
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Users of the data should acknowledge the original authors of the
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