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Information card for entry 4311951
Preview
| Coordinates | 4311951.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,4,7,10,13,16-hexaazoniacyclooctadecane-hexakis-dihydrogenphosphato -di-phosphoric acid |
|---|---|
| Formula | C12 H54 N6 O32 P8 |
| Calculated formula | C12 H54 N6 O32 P8 |
| SMILES | C1[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]C1.P(=O)(O)(O)[O-].P(=O)(O)(O)[O-].P(=O)(O)(O)[O-].P(=O)(O)(O)O.P(=O)(O)(O)[O-].P(=O)(O)([O-])O.P(=O)([O-])(O)O.P(=O)(O)(O)O |
| Title of publication | Binding of Inorganic Oxoanions to Macrocyclic Ligands: Effect of the Degree of Protonation on Supramolecular Assemblies Formed by Phosphate and [18]aneN6 |
| Authors of publication | Andrew C. Warden; Mark Warren; Milton T. W. Hearn; Leone Spiccia |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 6936 - 6943 |
| a | 11.5267 ± 0.0002 Å |
| b | 14.1193 ± 0.0004 Å |
| c | 12.0357 ± 0.0003 Å |
| α | 90° |
| β | 103.626 ± 0.001° |
| γ | 90° |
| Cell volume | 1903.67 ± 0.08 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0814 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.1036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179158 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/19. |
4311951.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311951.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311951.cif |
| 3453 | 2010-11-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4311951 via cif-deposit CGI script. |
4311951.cif |
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