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Information card for entry 1517706
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Coordinates | 1517706.cif |
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Formula | C8 H15 Cl N4 O3 |
---|---|
Calculated formula | C8 H15 Cl N4 O3 |
SMILES | [Cl-].[nH+]1cccc(c1)/C(=N/NC(=O)N)C.O.O |
Title of publication | Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide |
Authors of publication | Bozidar Cobeljic; Andrej Pevec; Iztok Turel; Marcel Swart; Dragana Mitic; Marina Milenkovic; Ivanka Markovic; Maja Jovanovic; Dusan Sladic; Marko Jeremic; Katarina Andelkovic |
Journal of publication | Inorganica Chimica Acta |
Year of publication | 2013 |
Journal volume | 404 |
Pages of publication | 5 - 12 |
a | 6.6772 ± 0.0003 Å |
b | 8.9768 ± 0.0003 Å |
c | 11.07 ± 0.0005 Å |
α | 113.504 ± 0.002° |
β | 94.574 ± 0.003° |
γ | 100.428 ± 0.003° |
Cell volume | 589.88 ± 0.04 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0682 |
Residual factor for significantly intense reflections | 0.0571 |
Weighted residual factors for significantly intense reflections | 0.153 |
Weighted residual factors for all reflections included in the refinement | 0.1594 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.178 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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