Information card for entry 4325914

Structure parameters

• Formula: C46 H73 Cu5 Gd N12 O27
• Calculated formula: C46 H52 Cu5 Gd N12 O25
• SMILES: [Gd]12345([OH2])([O]6[Cu]78OC9=[N]6[Cu]6([O]4[N]4=C(O6)[C@@H](Cc6ccccc6)[NH2][Cu]64[O]3[N]3=C(O6)[C@@H](Cc4ccccc4)[NH2][Cu]43[O]2[N]2=C(O4)[C@@H](Cc3ccccc3)[NH2][Cu]32[O]1[N]7=C(O3)[C@@H](Cc1ccccc1)[NH2]8)[NH2][C@@H]9Cc1ccccc1)[O]=N(O5)=O.O.O.O.O.O.O=N(=O)[O-].OC.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: 19.2377 ± 0.0014 Å
• b: 19.2377 ± 0.0014 Å
• c: 18.325 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6781.9 ± 1.3 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 2 K
• Number of distinct elements: 6
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No