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Information card for entry 4341086
Preview
Coordinates | 4341086.cif |
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Original paper (by DOI) | HTML |
Formula | C5 H12 Cl2 N4 O Zn |
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Calculated formula | C5 H12 Cl2 N4 O Zn |
SMILES | [Zn]1(Cl)(Cl)[NH]=C(O[N]1=C(N)C)N(C)C |
Title of publication | Zinc(II)-Mediated Nitrile-Amidoxime Coupling Gives New Insights into H(+)-Assisted Generation of 1,2,4-Oxadiazoles. |
Authors of publication | Bolotin, Dmitrii S.; Kulish, Kirill I.; Bokach, Nadezhda A.; Starova, Galina L.; Gurzhiy, Vladislav V.; Kukushkin, Vadim Yu |
Journal of publication | Inorganic chemistry |
Year of publication | 2014 |
Journal volume | 53 |
Journal issue | 19 |
Pages of publication | 10312 - 10324 |
a | 7.8776 ± 0.0011 Å |
b | 7.8954 ± 0.0012 Å |
c | 9.1597 ± 0.0015 Å |
α | 101.17 ± 0.013° |
β | 93.97 ± 0.012° |
γ | 91.685 ± 0.012° |
Cell volume | 557.04 ± 0.15 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0511 |
Residual factor for significantly intense reflections | 0.04 |
Weighted residual factors for significantly intense reflections | 0.0905 |
Weighted residual factors for all reflections included in the refinement | 0.0976 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4341086.html
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