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Information card for entry 1514908
Preview
| Coordinates | 1514908.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H18 Cd N6 O8 S |
|---|---|
| Calculated formula | C12 H18 Cd N6 O8 S |
| SMILES | [Cd](OS(=O)(=O)[O-])([n]1ccc(cc1)C(N)=NO)([OH2])([OH2])([n]1ccc(cc1)C(N)=NO)OS(=O)(=O)O[Cd]([OH2])([OH2])([n]1ccc(cc1)C(N)=NO)[n]1ccc(cc1)C(N)=NO |
| Title of publication | Mechanism of Nonlinear Optical Enhancement and Supramolecular Isomerism in 1D Polymeric Zn(II) and Cd(II) Sulfates with Pyridine-4-aldoxime Ligands |
| Authors of publication | Croitor, Lilia; Coropceanu, Eduard B.; Masunov, Artëm E.; Rivera-Jacquez, Hector J.; Siminel, Anatolii V.; Fonari, Marina S. |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 17 |
| Pages of publication | 9217 |
| a | 9.5591 ± 0.001 Å |
| b | 21.864 ± 0.002 Å |
| c | 8.5122 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1779.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0876 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Weighted residual factors for all reflections included in the refinement | 0.1293 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514908.cif |
| 112785 | 2014-05-04 | cif/ Updating files of 1514905, 1514906, 1514907, 1514908, 1514909 Original log message: Adding full bibliography for 1514905--1514909.cif. |
1514908.cif |
| 110423 | 2014-04-19 | cif/ Adding structures of 1514905, 1514906, 1514907, 1514908, 1514909 via cif-deposit CGI script. |
1514908.cif |
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