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Information card for entry 7055802
Preview
Coordinates | 7055802.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H7 Fe N22 |
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Calculated formula | C12 H7 Fe N22 |
SMILES | c12N=[N]3C(=NN(c4nc[nH]n4)[Fe]453([n]1c[nH]n2)[N](C(=NN4c1[n]cnn1)C#N)=Nc1n[nH]c[n]51)C#N |
Title of publication | Copper(ii) and iron(iii) complexes with arylhydrazone of ethyl 2-cyanoacetate or formazan ligands as catalysts for oxidation of alcohols |
Authors of publication | Martins, Nuno M. R.; Mahmudov, Kamran T.; Guedes da Silva, M. Fátima C.; Martins, Luísa M. D. R. S.; Pombeiro, Armando J. L. |
Journal of publication | New J. Chem. |
Year of publication | 2016 |
Journal volume | 40 |
Journal issue | 12 |
Pages of publication | 10071 |
a | 13.9488 ± 0.0013 Å |
b | 9.8504 ± 0.001 Å |
c | 15.1432 ± 0.0015 Å |
α | 90° |
β | 112.754 ± 0.003° |
γ | 90° |
Cell volume | 1918.8 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
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 | 0.1112 |
Residual factor for significantly intense reflections | 0.0592 |
Weighted residual factors for significantly intense reflections | 0.1359 |
Weighted residual factors for all reflections included in the refinement | 0.1555 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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