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Information card for entry 4316123
Preview
| Coordinates | 4316123.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Cu(pytren-2py) |
|---|---|
| Formula | C19 H28 Cl2 Cu N6 O8 |
| Calculated formula | C19 H28 Cl2 Cu N6 O8 |
| SMILES | [Cu]12345[n]6c7cccc6C[NH]1CC[N]2(CC[NH]3C7)CC[NH]4Cc1cccc[n]51.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Hydrogen and Copper Ion Induced Molecular Reorganizations in Two New Scorpiand-Like Ligands Appended with Pyridine Rings |
| Authors of publication | Salvador Blasco; Begoña Verdejo; M. Paz Clares; Carmen E. Castillo; Andrés G. Algarra; Julio Latorre; M. Angeles Máñez; Manuel G. Basallote; Conxa Soriano; Enrique García-España |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 7016 - 7027 |
| a | 15.665 ± 0.0009 Å |
| b | 18.409 ± 0.0012 Å |
| c | 8.855 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2553.6 ± 0.3 Å3 |
| Cell temperature | 288 ± 2 K |
| Ambient diffraction temperature | 288 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1947 |
| Residual factor for significantly intense reflections | 0.0858 |
| Weighted residual factors for significantly intense reflections | 0.2035 |
| Weighted residual factors for all reflections included in the refinement | 0.2669 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179241 (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 4/31/61. |
4316123.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316123.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316123.cif |
| 9313 | 2011-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4316123 via cif-deposit CGI script. |
4316123.cif |
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Users of the data should acknowledge the original authors of the
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