Information card for entry 7227226

Structure parameters

• Formula: C22 H17 Cl N4 O2 S
• Calculated formula: C22 H17 Cl N4 O2 S
• SMILES: c1ccccc1N1C(=O)/C(C(=N1)C)=C(/c1ccc(cc1)Cl)NNC(=O)c1cccs1
• Title of publication: Cadmium(II) complexes with 4-acyl pyrazolone derivative and co-ligands: crystal structure and antitumor activity
• Authors of publication: Luo, Hua-Ying; Li, Jin-Yu; Li, Yue; Zhang, Li; Li, Jin-Yao; jia, dianzeng; Xu, Guan-Cheng
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.1799 ± 0.0011 Å
• b: 22.336 ± 0.002 Å
• c: 8.894 ± 0.0009 Å
• α: 90°
• β: 112.803 ± 0.002°
• γ: 90°
• Cell volume: 2047.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0369
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No