Information card for entry 1558889

Structure parameters

• Formula: C160 H124 Er2 La N17 O21
• Calculated formula: C135 H99 Er2 La N12 O21
• SMILES: [La]123456789([O]%10[Er]%11%12%13%14([O]4C(c4[n]9c(C9[O]3[Er]3%15%16(OC(=O)c%17[n]%15c(ccc%17)C(=CC(=[O]2)c2cc%15ccccc%15cc2)[O]13)([O]=C(C=9)c1cc2ccccc2cc1)([O]=C(c1cc2ccccc2cc1)C=C([O]5%16)c1[n]7c(ccc1)C(=CC(=[O]%13)c1ccc2ccccc2c1)[O]6%12)[OH2])ccc4)=CC(=[O]%11)c1ccc2ccccc2c1)(OC(=O)c1[n]%14c(ccc1)C%10=CC(=[O]8)c1ccc2ccccc2c1)[OH2])[n]1ccccc1.N(=O)(=O)[O-].n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1
• Title of publication: A heterometallic [LnLn’Ln] lanthanide complex as a qubit with embedded quantum error correction
• Authors of publication: Macaluso, Emilio; Rubin, Marcos; Aguilà, David; Chiesa, Alessandro; Barrios, Leoní Alejandra; Martínez, Jesús Ignacio; Alonso, Pablo Javier; Roubeau, Olivier; Luis, Fernando; Aromi, Guillem; Carretta, Stefano
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 16.218 ± 0.002 Å
• b: 19.459 ± 0.003 Å
• c: 23.331 ± 0.003 Å
• α: 108.404 ± 0.006°
• β: 108.158 ± 0.005°
• γ: 91.61 ± 0.006°
• Cell volume: 6572.8 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1661
• Residual factor for significantly intense reflections: 0.108
• Weighted residual factors for significantly intense reflections: 0.273
• Weighted residual factors for all reflections included in the refinement: 0.3049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No