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Information card for entry 7211429
Preview
| Coordinates | 7211429.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H48 Cu2 N6 O18 U |
|---|---|
| Calculated formula | C40 H48 Cu2 N6 O18 U |
| SMILES | c12c(OCC)cccc2C=[N]2CC[N]3=Cc4c(c(OCC)ccc4)O[Cu]23O1.N1(=[O][U]2(O1)([OH2])(ON(=O)=[O]2)(=O)(=O)[OH2])=O.c12c(cccc1C=[N]1CC[N]3=Cc4c(c(OCC)ccc4)O[Cu]13O2)OCC |
| Title of publication | Crystal structures of discrete, one-dimensional and cocrystalline copper(ii)–uranyl(vi) systems: the influence of the reactant ratio in the competition between hydrogen bonds and coordinate bonds |
| Authors of publication | Bhattacharya, Sagarika; Jana, Arpita; Mohanta, Sasankasekhar |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 47 |
| Pages of publication | 10374 |
| a | 9.5341 ± 0.0007 Å |
| b | 9.9276 ± 0.0007 Å |
| c | 11.9991 ± 0.0009 Å |
| α | 88.762 ± 0.003° |
| β | 77.544 ± 0.003° |
| γ | 85.953 ± 0.003° |
| Cell volume | 1106.2 ± 0.14 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 | 0.0297 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0808 |
| Weighted residual factors for all reflections included in the refinement | 0.0813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| 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. |
7211429.cif |
| 180445 | 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 7/21/14. |
7211429.cif |
| 91478 | 2013-12-13 | cif/ Adding structures of 7211429, 7211430, 7211431, 7211432, 7211433 via cif-deposit CGI script. |
7211429.cif |
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