Information card for entry 4325179

Structure parameters

• Formula: C54 H79 Cu5 Gd N14 O30
• Calculated formula: C54 H61 Cu5 Gd N14 O30
• SMILES: [Gd]12345([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(OC(=[N]7[O]42)[C@@H]([NH2]8)Cc1ccccc1)[OH2])Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)[NH2][C@H]9Cc1ccccc1)([O]=N(=O)O5)OC(=O)[C@H]([NH3+])Cc1ccccc1.O.O.O=N(=O)[O-].O.O.O.O=N(=O)[O-].O.O.O
• Title of publication: Gd(III)[15-Metallacrown-5] Recognition of Chiral α-Amino Acid Analogues
• Authors of publication: Choong-Sun Lim; Joseph Jankolovits; Peng Zhao; Jeff W. Kampf; Vincent L. Pecoraro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 4832 - 4841
• a: 14.887 ± 0.002 Å
• b: 16.78 ± 0.003 Å
• c: 28.611 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7147.1 ± 1.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0763
• 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