Information card for entry 4325178

Structure parameters

• Formula: C54 H79 Cu5 Gd N14 O30
• Calculated formula: C54 H65 Cu5 Gd N14 O29
• SMILES: [Gd]12345([O]6[Cu]78([O]C9=[N]6[Cu]6([O]4[N]4=C(O6)[C@@H]([NH2][Cu]64([O]3[N]3=C(O6)[C@@H]([NH2][Cu]43[O]2[N]2=C(O4)[C@@H]([NH2][Cu]32([O]1[N]7=C(O3)[C@@H]([NH2]8)Cc1ccccc1)[OH2])Cc1ccccc1)Cc1ccccc1)[OH2])Cc1ccccc1)[NH2][C@H]9Cc1ccccc1)[OH2])([O]=N(=O)O5)OC(=O)[C@@H]([NH3+])Cc1ccccc1.O=N(=O)[O-].O=N(=O)[O-].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: 15.092 ± 0.003 Å
• b: 16.734 ± 0.003 Å
• c: 28.419 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7177 ± 2 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 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: 0.0627
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No