Information card for entry 4328890

Structure parameters

• Chemical name: La[15-MC Cu(II), L-phenylalanineHA-5](isonicotinate)
• Formula: C115 H148 Cu10 La2 N26 O49
• Calculated formula: C115 H120 Cu10 La2 N26 O50
• SMILES: [La]123456([O]7[Cu]89(OC%10=[N]7[Cu]7([O]1[N]1=C(O7)[C@@H]([NH2][Cu]71[O]2[N]1=C(O7)[C@@H]([NH2][Cu]21[O]3[N]1=C(O2)[C@@H]([NH2][Cu]21[O]4[N]8=C(O2)[C@@H]([NH2]9)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)[NH2][C@H]%10Cc1ccccc1)[n]1ccc(C2=[O][La]34789([O]%10[Cu]%11%12(OC%13=[N]%10[Cu]%10(OC%14=[N]([Cu]%15([O]4[N]4=C(O%15)[C@@H]([NH2][Cu]%154[O]8[N]4=C(O%15)[C@@H]([NH2][Cu]84[O]9[N]%11=C(O8)[C@@H]([NH2]%12)Cc4ccccc4)Cc4ccccc4)Cc4ccccc4)[NH2][C@H]%14Cc4ccccc4)[O]3%10)([NH2][C@H]%13Cc3ccccc3)O2)[n]2ccc(C(=[O]5)O6)cc2)([O]=C(O7)c2ccncc2)[OH2])cc1)OC(=O)c1ccncc1.N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.OC
• 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: 15.082 ± 0.005 Å
• b: 15.242 ± 0.005 Å
• c: 17.234 ± 0.008 Å
• α: 74.492 ± 0.004°
• β: 67.296 ± 0.007°
• γ: 71.961 ± 0.005°
• Cell volume: 3425 ± 2 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1758
• Weighted residual factors for all reflections included in the refinement: 0.1839
• Goodness-of-fit parameter for all reflections included in the refinement: 0.738
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No