Information card for entry 7120919

Structure parameters

• Formula: C36 H33 N8 Ni O10
• Calculated formula: C36 H32.5 N8 Ni O10
• SMILES: [Ni]12([n]3c(c4[nH]c5c(c4cc3)cc(OC)cc5)c3[n]2cccc3)([n]2c(c3[nH]c4c(c3cc2)cc(OC)cc4)c2[n]1cccc2)([OH]C)ON(=O)=O.O=N(=O)[O-].O.OCC
• Title of publication: A β-carboline derivative-based nickel(ii) complex as a potential antitumor agent: synthesis, characterization, and cytotoxicity.
• Authors of publication: Yang, Jing-Mei; Zhu, Yan-Hong; Chen, Sheng; Lu, Xing; Wu, Yi-Ming; Ma, Feng-E; Li, Liang-Ping; Yang, Yang; Shi, Zhen-Hao; Huang, Kun-Yuan; Hong, Xue; Jiang, Ping; Peng, Yan
• Journal of publication: MedChemComm
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 100 - 107
• a: 17.435 ± 0.002 Å
• b: 19.1274 ± 0.0019 Å
• c: 22.985 ± 0.003 Å
• α: 90°
• β: 110.64 ± 0.013°
• γ: 90°
• Cell volume: 7173.2 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.1813
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No