Information card for entry 7120753

Structure parameters

• Formula: C28 H30 Ga N9 O5 S2
• Calculated formula: C28 H26 Ga N9 O5 S2
• SMILES: [Ga]1234([n]5c(C(=[N]2N=C(S1)Nc1ccccc1)C)cccc5)SC(Nc1ccccc1)=N[N]3=C(C)c1[n]4cccc1.N(=O)(=O)[O-].O.O
• Title of publication: Cu(II), Ga(III) and In(III) Complexes of 2-Acetylpyridine N(4)-phenylthiosemicarbazone: Synthesis, Spectral Characterization and Biological Activities
• Authors of publication: Wang, Yu-Ting; Fang, Yan; Zhao, Meng; Li, Xue; Ji, Yu-Mei; Han, Qiuxia
• Journal of publication: Med. Chem. Commun.
• Year of publication: 2017
• a: 9.0501 ± 0.0015 Å
• b: 23.867 ± 0.004 Å
• c: 14.345 ± 0.002 Å
• α: 90°
• β: 91.847 ± 0.003°
• γ: 90°
• Cell volume: 3096.9 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.2144
• Weighted residual factors for all reflections included in the refinement: 0.2301
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No