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Information card for entry 1509254
Preview
| Coordinates | 1509254.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H44 Cl4 N34 O20 Zn2 |
|---|---|
| Calculated formula | C38 H44 Cl4 N34 O20 Zn2 |
| SMILES | [Zn]1([OH2])([OH2])([n]2cnn3c(N)ccnc23)([n]2cnn3c(N)ccnc23)[n]2ccc[n]3[Zn]([OH2])([OH2])([n]4ccc[n]1c4c23)([n]1cnn2c(N)ccnc12)[n]1cnn2c(N)ccnc12.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].n1n2c(N)ccnc2nc1.n1n2c(N)ccnc2nc1 |
| Title of publication | New Metal Complexes with 1,2,4-Triazolo[1,5-a]Pyrimidines and the Chelating Ligand 1,3-Propanediamine |
| Authors of publication | Ana B. Caballero; Clotilde Marín; Inmaculada Ramírez-Macías; Antonio Rodríquez-Diéguez; Miguel Quirós; Juan M. Salas; Manuel Sanchéz-Moreno |
| Journal of publication | Polyhedron |
| Year of publication | 2012 |
| Journal volume | 33 |
| Pages of publication | 137 - 144 |
| a | 10.749 ± 0.005 Å |
| b | 12.668 ± 0.005 Å |
| c | 13.623 ± 0.005 Å |
| α | 68.88 ± 0.005° |
| β | 69.73 ± 0.005° |
| γ | 66.269 ± 0.005° |
| Cell volume | 1539.4 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0543 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1555 |
| Weighted residual factors for all reflections included in the refinement | 0.161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71069 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. |
1509254.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1509254.cif |
| 82087 | 2013-04-22 | cif/ Adding structures of 1509254 via cif-deposit CGI script. |
1509254.cif |
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