Information card for entry 7225116

Structure parameters

• Common name: metallacrown
• Chemical name: {Tb(OAc)(H2O)[15-MCCu(N)glyha-5](H2O)4}?2NO3?4H2O
• Formula: C12 H41 Cu5 N12 O27 Tb
• Calculated formula: C12 H41 Cu5 N12 O27 Tb
• SMILES: [Tb]12345([O]6[Cu]78(OC9=[N]6[Cu]6([O]1[N]1=C(O6)C[NH2][Cu]61([O]2[N]1=C(O6)C[NH2][Cu]21[O]3[N]1=C(O2)C[NH2][Cu]21(OC(C[NH2]7)=[N]8[O]42)[OH2])[OH2])([OH2])[NH2]C9)[OH2])([O]=C(O5)C)[OH2].O.O.O.O.O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: Synthesis, Crystal Structure, DNA-Binding and Magnetism of Copper 15-Metallacrown-5 Complexes Based on Glycinehydroxamic Acid Ligand
• Authors of publication: Meng, Yanxia; Yang, Hua; Li, DaCheng; Zeng, Suyuan; Chen, Guifang; Li, Shengli; Dou, Jianmin
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.5766 ± 0.0009 Å
• b: 12.3448 ± 0.0008 Å
• c: 16.1597 ± 0.0012 Å
• α: 101.337 ± 0.006°
• β: 107.519 ± 0.007°
• γ: 106.783 ± 0.007°
• Cell volume: 1831.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.1772
• Weighted residual factors for all reflections included in the refinement: 0.2055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No