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Information card for entry 4510559
Preview
| Coordinates | 4510559.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H80 Cl9 N8 Na O50 |
|---|---|
| Calculated formula | C48 H80 Cl9 N8 Na O50 |
| SMILES | C(COc1ccc(cc1)[NH3+])[NH+](CCOc1ccc(cc1)[NH3+])CCOc1ccc(cc1)[NH3+].[Na](OCl(=O)(=O)=O)(OCl(=O)(=O)=O)(OCl(=O)(=O)=O)(OCl(=O)(=O)=O)(OCl(=O)(=O)=O)OCl(=O)(=O)=O.C(COc1ccc(cc1)[NH3+])[NH+](CCOc1ccc(cc1)[NH3+])CCOc1ccc(cc1)[NH3+].[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O.O.O.O |
| Title of publication | Cationic Tripodal Receptor Assisted Formation of Anion and Anion‒Water Clusters: Structural Interpretation of Dihydrogen Phosphate Cluster and Sulfate‒Water Tetramer [(SO4)2‒(H2O)2]4‒ |
| Authors of publication | Hoque, Md. Najbul; Das, Gopal |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 6 |
| Pages of publication | 2962 |
| a | 12.8725 ± 0.0014 Å |
| b | 12.8725 ± 0.0014 Å |
| c | 13.6616 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1960.5 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 147 |
| Hermann-Mauguin space group symbol | P -3 |
| Hall space group symbol | -P 3 |
| Residual factor for all reflections | 0.1434 |
| Residual factor for significantly intense reflections | 0.1043 |
| Weighted residual factors for significantly intense reflections | 0.3177 |
| Weighted residual factors for all reflections included in the refinement | 0.3762 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.207 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179652 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/05. |
4510559.cif |
| 119060 | 2014-07-05 | cif/ Updating files of 4510558, 4510559, 4510560, 4510561, 4510562 Original log message: Adding full bibliography for 4510558--4510562.cif. |
4510559.cif |
| 112484 | 2014-05-02 | cif/ Adding structures of 4510558, 4510559, 4510560, 4510561, 4510562 via cif-deposit CGI script. |
4510559.cif |
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