Information card for entry 4328886

Structure parameters

• Chemical name: Gd[15-MC Cu(II), L-phenylglycineHA-5](terephthalate)
• Formula: C56 H87 Cu5 Gd N10 O37
• Calculated formula: C56 H50 Cu5 Gd N10 O36
• SMILES: [Gd]12345([O]6[Cu]78[NH2][C@H](C9=[N]8[O]5[Cu]5([NH2][C@H](C8=[N]5[O]3[Cu]3([NH2][C@H](C5=[N]3[O]2[Cu]2([O]5)[NH2][C@H](C3=[N]2[O]1[Cu]1([NH2][C@H](C(=[N]61)O7)c1ccccc1)O3)c1ccccc1)c1ccccc1)O8)c1ccccc1)(O9)[OH2])c1ccccc1)([O]=C(O4)c1ccc(cc1)C(=O)O)[OH2].O=C([O-])c1ccc(cc1)C(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Influencing the Size and Anion Selectivity of Dimeric Ln3+[15-Metallacrown-5] Compartments through Systematic Variation of the Host Side Chains and Central Metal
• Authors of publication: Joseph Jankolovits; Choong-Sun Lim; Gellert Mezei; Jeff W. Kampf; Vincent L. Pecoraro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 4527 - 4538
• a: 14.552 ± 0.0014 Å
• b: 15.9499 ± 0.0015 Å
• c: 31.34 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7274.1 ± 1.2 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No