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Information card for entry 1512898
Preview
| Coordinates | 1512898.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | tetrachlorido(4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(pyridin-2-yl)-6- methylpyrimidine)dicopper |
|---|---|
| Formula | C15 H15 Cl4 Cu2 N5 |
| Calculated formula | C15 H15 Cl4 Cu2 N5 |
| SMILES | [Cu]12([n]3n(c4[n]1c(nc(c4)C)c1[n]2cccc1)c(cc3C)C)[Cl][Cu](Cl)(Cl)Cl |
| Title of publication | Mono-, di-, tetra- and heptanuclear copper(II) complexes with 4-(3,5-di-R-1H-pyrazol-1-yl)-6-methyl-2-(pyridin-2-yl)pyrimidines (R = H, Me): Syntheses, crystal structures and electrospray ionization mass spectrometry |
| Authors of publication | Mark B. Bushuev; Yuri V. Gatilov; Elena B. Nikolaenkova; Vladimir G. Vasiliev; Viktor P. Krivopalov |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2013 |
| Journal volume | 395 |
| Pages of publication | 95 - 103 |
| a | 8.6809 ± 0.0004 Å |
| b | 11.9593 ± 0.0005 Å |
| c | 18.8121 ± 0.0008 Å |
| α | 90° |
| β | 101.024 ± 0.001° |
| γ | 90° |
| Cell volume | 1916.99 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0316 |
| Residual factor for significantly intense reflections | 0.0238 |
| Weighted residual factors for significantly intense reflections | 0.0675 |
| Weighted residual factors for all reflections included in the refinement | 0.0834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.238 |
| 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. |
1512898.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1512898.cif |
| 91059 | 2013-12-03 | cif/ Adding structures of 1512898 via cif-deposit CGI script. |
1512898.cif |
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Users of the data should acknowledge the original authors of the
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