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Information card for entry 7217326
Preview
Coordinates | 7217326.cif |
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Original paper (by DOI) | HTML |
Formula | C10 H10 Cd Cl4 N6 |
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Calculated formula | C10 H10 Cd Cl4 N6 |
SMILES | [Cd](Cl)(Cl)([Cl-])[Cl-].n1(c[nH+]cc1)c1ncnc(n2c[nH+]cc2)c1 |
Title of publication | Synthesis, X-ray characterization and DFT studies of bis-N-imidazolylpyrimidine salts: the prominent role of hydrogen bonding and anion‒π interactions |
Authors of publication | Orvay, Francisca; Bauzá, Antonio; Barceló-Oliver, Miquel; García-Raso, Angel; Fiol, Joan J.; Costa, Antoni; Molins, Elies; Mata, Ignasi; Frontera, Antonio |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 38 |
Pages of publication | 9043 |
a | 7.478 ± 0.002 Å |
b | 26.697 ± 0.005 Å |
c | 8.27 ± 0.003 Å |
α | 90° |
β | 96.55 ± 0.02° |
γ | 90° |
Cell volume | 1640.2 ± 0.8 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 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 | 0.0771 |
Residual factor for significantly intense reflections | 0.0418 |
Weighted residual factors for significantly intense reflections | 0.0949 |
Weighted residual factors for all reflections included in the refinement | 0.1071 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7217326.html
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