Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1512897
Preview
| Coordinates | 1512897.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | dichlorido(4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(pyridin-2-yl)-6- methylpyrimidine)copper |
|---|---|
| Formula | C15 H15 Cl2 Cu N5 |
| Calculated formula | C15 H15 Cl2 Cu N5 |
| SMILES | [Cu]12(Cl)(Cl)[n]3c(nc(cc3n3[n]2c(cc3C)C)C)c2[n]1cccc2 |
| 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 | 9.1063 ± 0.0006 Å |
| b | 12.5987 ± 0.0008 Å |
| c | 14.4209 ± 0.0009 Å |
| α | 96.15 ± 0.003° |
| β | 90.778 ± 0.003° |
| γ | 92.127 ± 0.003° |
| Cell volume | 1643.56 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1218 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1093 |
| Weighted residual factors for all reflections included in the refinement | 0.1434 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| 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. |
1512897.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1512897.cif |
| 91058 | 2013-12-03 | cif/ Adding structures of 1512897 via cif-deposit CGI script. |
1512897.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.