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Information card for entry 7020051
Preview
Coordinates | 7020051.cif |
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Original paper (by DOI) | HTML |
Formula | C7 H6 Cl2 Cu N4 |
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Calculated formula | C7 H6 Cl2 Cu N4 |
SMILES | c1cc[n]2n1c1nccc[n]1[Cu]2(Cl)Cl |
Title of publication | Synthesis, X-ray characterization and computational studies of Cu(ii) complexes of N-pyrazolyl pyrimidine. |
Authors of publication | Cañellas, Pablo; Bauzá, Antonio; García-Raso, Angel; Fiol, Juan J.; Deyà, Pere M; Molins, Elies; Mata, Ignasi; Frontera, Antonio |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2012 |
Journal volume | 41 |
Journal issue | 36 |
Pages of publication | 11161 - 11169 |
a | 9.013 ± 0.004 Å |
b | 6.214 ± 0.002 Å |
c | 9.527 ± 0.006 Å |
α | 90° |
β | 116.29 ± 0.04° |
γ | 90° |
Cell volume | 478.4 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 11 |
Hermann-Mauguin space group symbol | P 1 21/m 1 |
Hall space group symbol | -P 2yb |
Residual factor for all reflections | 0.0288 |
Residual factor for significantly intense reflections | 0.0235 |
Weighted residual factors for significantly intense reflections | 0.0655 |
Weighted residual factors for all reflections included in the refinement | 0.0684 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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