Information card for entry 1517705

Structure parameters

• Formula: C16 H20 Cl2 N8 O2 Zn
• Calculated formula: C16 H20 Cl2 N8 O2 Zn
• SMILES: [Zn](Cl)(Cl)([n]1cc(ccc1)C(=N\NC(=O)N)\C)[n]1cc(ccc1)/C(=N/NC(=O)N)C
• 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: 7.4381 ± 0.0001 Å
• b: 11.6257 ± 0.0002 Å
• c: 23.9731 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2073.03 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No