Information card for entry 7225118

Structure parameters

• Common name: metallacrown
• Chemical name: {Pr(NO3)(H2O)2[15-MCCu(N)glyha-5] (H2O)}?2NO3?8H2O
• Formula: C10 H42 Cu5 N13 O30 Pr
• Calculated formula: C10 H42 Cu5 N13 O30 Pr
• SMILES: [Cu]123[O]4[Pr]5678([O]9[Cu]%10(OC(=[N]39)C[NH2]2)[NH2]CC2=[N]%10[O]5[Cu]3(O2)[NH2]CC2=[N]3[O]6[Cu]3(O2)[NH2]CC2=[N]3[O]7[Cu]3(O2)([OH2])[NH2]CC(=[N]43)O1)([OH2])([OH2])[O]=N(=O)O8.O.O.O.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: 10.7585 ± 0.0009 Å
• b: 11.4924 ± 0.0007 Å
• c: 16.85 ± 0.001 Å
• α: 72.44 ± 0.005°
• β: 87.722 ± 0.006°
• γ: 73.844 ± 0.006°
• Cell volume: 1905.6 ± 0.2 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: 0.0935
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.1958
• Weighted residual factors for all reflections included in the refinement: 0.2204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No