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Information card for entry 7214566
Preview
| Coordinates | 7214566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H49 Cl Cu2 N4 O14 |
|---|---|
| Calculated formula | C48 H49 Cl Cu2 N4 O14 |
| SMILES | [Cu]123Oc4c(C=[N]2c2c([N]1=Cc1c(O3)c(OCC)ccc1)cccc2)cccc4OCC.[Cu]123[N](=Cc4c(O3)c(OCC)ccc4)c3c([N]1=Cc1c(O2)c(OCC)ccc1)cccc3.Cl(=O)(=O)(=O)[O-].[OH3+].O |
| Title of publication | Metal complex analogues of crown ethers as the preorganized motif to stabilize aquated proton in solid state |
| Authors of publication | Jana, Arpita; Weyhermüller, Thomas; Mohanta, Sasankasekhar |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 20 |
| Pages of publication | 4099 |
| a | 10.4873 ± 0.0015 Å |
| b | 13.908 ± 0.002 Å |
| c | 17.158 ± 0.003 Å |
| α | 67.376 ± 0.005° |
| β | 89.533 ± 0.005° |
| γ | 81.192 ± 0.005° |
| Cell volume | 2279.3 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0849 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.1098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| 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. |
7214566.cif |
| 180476 | 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 7/21/45. |
7214566.cif |
| 110307 | 2014-04-18 | cif/ Adding structures of 7214566, 7214567, 7214568 via cif-deposit CGI script. |
7214566.cif |
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Users of the data should acknowledge the original authors of the
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