Information card for entry 4325916

Structure parameters

• Formula: C45 H67 Cu5 Ho N12 O25
• Calculated formula: C45 H50 Cu5 Ho N12 O26
• SMILES: [Ho]12345([OH2])([O]6[Cu]78OC9=[N]6[Cu]6([O]1[N]1=C(O6)[C@@H]([NH2][Cu]61[O]2[N]1=C(O6)[C@@H]([NH2][Cu]21[O]3[N]1=C(O2)[C@@H]([NH2][Cu]21([O]4[N]7=C(O2)[C@@H]([NH2]8)Cc1ccccc1)[OH2])Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)[NH2][C@H]9Cc1ccccc1)ON(=[O]5)=O.N(=O)(=O)[O-].O.O.O.O.O.O.O.O
• Title of publication: Effects of the Central Lanthanide Ion Crystal Radius on the 15-MCCuII(N)pheHA-5 Structure
• Authors of publication: Curtis M. Zaleski; Choong-Sun Lim; Annabel D. Cutland-Van Noord; Jeff W. Kampf; Vincent L. Pecoraro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 7707 - 7717
• a: 19.244 ± 0.002 Å
• b: 19.244 ± 0.002 Å
• c: 18.344 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6793.4 ± 1.5 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 6
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No