Information card for entry 1517706

Structure parameters

• 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 ų
• 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