Information card for entry 7054513

Structure parameters

• Formula: C29 H33 N3 Ni O7 S
• Calculated formula: C29 H33 N3 Ni O7 S
• SMILES: CCO.[Ni]12([n]3c(C[N]1(Cc1[n]2c2c(cc1)cccc2)Cc1ccccc1)ccc1ccccc31)([OH2])([OH2])OS(=O)(=O)[O-]
• Title of publication: Significant differences in the biological activity of mononuclear Cu(ii) and Ni(ii) complexes with the polyquinolinyl ligand
• Authors of publication: Li, Jun-Ling; Jiang, Lin; Wang, Bi-Wei; Tian, Jin-Lei; Gu, Wen; Liu, Xin; Yan, Shi-Ping
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 1
• Pages of publication: 529
• a: 14.759 ± 0.003 Å
• b: 13.805 ± 0.003 Å
• c: 14.772 ± 0.003 Å
• α: 90°
• β: 96.14 ± 0.03°
• γ: 90°
• Cell volume: 2992.5 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No