Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2100009
Preview
Coordinates | 2100009.cif |
---|---|
Structure factors | 2100009.hkl |
Original IUCr paper | HTML |
Chemical name | (4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyl-pyrimidyne)dichlorocopper(II) emerald green form |
---|---|
Formula | C16 H16 Cl2 Cu N4 |
Calculated formula | C16 H16 Cl2 Cu N4 |
SMILES | [Cu]1(Cl)(Cl)n2c(cc(C)[n]2c2cc(C)nc(c3ccccc3)[n]12)C |
Title of publication | Three differently coloured concomitant polymorphs: synthesis, structure and packing analysis of (4-(3',5'-dimethyl-1<i>H</i>-pyrazol-1'-yl)-6-methyl-2-phenylpyrimidine)dichlorocopper(II) |
Authors of publication | Peresypkina, Eugenia V.; Bushuev, Mark B.; Virovets, Alexander V.; Krivopalov, Victor P.; Lavrenova, Ludmila G.; Larionov, Stanislav V. |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2005 |
Journal volume | 61 |
Journal issue | 2 |
Pages of publication | 164 - 173 |
a | 11.6899 ± 0.0006 Å |
b | 14.9843 ± 0.0008 Å |
c | 19.2115 ± 0.0009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3365.2 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0614 |
Residual factor for significantly intense reflections | 0.0323 |
Weighted residual factors for significantly intense reflections | 0.0834 |
Weighted residual factors for all reflections included in the refinement | 0.0984 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.862 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2100009.html
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.