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Information card for entry 1512845
Preview
| Coordinates | 1512845.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H14 N4 O3 |
|---|---|
| Calculated formula | C14 H14 N4 O3 |
| SMILES | n1c(C(=O)N/N=C(c2ccccc2)\C(=O)OC)cc(C)[nH]1 |
| Title of publication | Three new 1D Cu(II) coordination polymers and a binuclear Cu(II) complex of two pyrazole derived Schiff base ligands: Heterocyclic ring substitution and anion dependent structural variations - Spectral studies |
| Authors of publication | Saugata Konar; Atanu Jana; Kinsuk Das; Sangita Ray; Sudipta Chatterjee; Susanta Kumar Kar |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2013 |
| Journal volume | 395 |
| Pages of publication | 1 - 10 |
| a | 9.2653 ± 0.0004 Å |
| b | 12.7937 ± 0.0006 Å |
| c | 12.397 ± 0.0005 Å |
| α | 90° |
| β | 97.675 ± 0.002° |
| γ | 90° |
| Cell volume | 1456.34 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0579 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1223 |
| Weighted residual factors for all reflections included in the refinement | 0.1345 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1512845.cif |
| 176729 | 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. |
1512845.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1512845.cif |
| 90992 | 2013-11-22 | cif/ Adding structures of 1512845 via cif-deposit CGI script. |
1512845.cif |
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Users of the data should acknowledge the original authors of the
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