Information card for entry 7225121

Structure parameters

• Common name: metallacrown
• Chemical name: {Gd(OAc)(H2O)[15-MCCu(N)glyha-5] (H2O)3}?2NO3?5H2O
• Formula: C12 H41 Cu5 Gd N12 O27
• Calculated formula: C12 H41 Cu5 Gd N12 O27
• SMILES: [Gd]12345([O]6[Cu]78OC9=[N]6[Cu]6(OC%10C[NH2][Cu]%11([O]2[N]2=C(O%11)C[NH2][Cu]%112[O]3[N]2=C(O%11)C[NH2][Cu]32([O]4[N]8=C(O3)C[NH2]7)[OH2])([OH2])[N]=%10[O]16)([OH2])[NH2]C9)([OH2])[O]=C(O5)C.O.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: 10.5669 ± 0.0008 Å
• b: 12.3139 ± 0.0009 Å
• c: 16.1763 ± 0.001 Å
• α: 101.321 ± 0.006°
• β: 107.61 ± 0.006°
• γ: 106.655 ± 0.007°
• Cell volume: 1827.4 ± 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: 0.0977
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1741
• Weighted residual factors for all reflections included in the refinement: 0.2053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No