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Information card for entry 1512894
Preview
| Coordinates | 1512894.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | dichlorido(4-(1H-pyrazol-1-yl)-2-(pyridin-2-yl)-6- methylpyrimidine)copper hemihydrate |
|---|---|
| Formula | C13 H12 Cl2 Cu N5 O0.5 |
| Calculated formula | C13 H12 Cl2 Cu N5 O0.5 |
| 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 | 13.07 ± 0.0013 Å |
| b | 10.2542 ± 0.001 Å |
| c | 22.668 ± 0.002 Å |
| α | 90° |
| β | 105.063 ± 0.003° |
| γ | 90° |
| Cell volume | 2933.6 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0901 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1368 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| 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. |
1512894.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1512894.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1512894.cif |
| 91055 | 2013-12-03 | cif/ Adding structures of 1512894 via cif-deposit CGI script. |
1512894.cif |
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