Information card for entry 1558888

Structure parameters

• Formula: C160 H124 Ce Lu2 N17 O21
• Calculated formula: C160 H124 Ce Lu2 N17 O21
• SMILES: [Ce]123456789([O]%10[Lu]%11%13%14%15(OC(=O)c%16[n]%15c(ccc%16)C([O]1%11)=CC(=[O]2)c1cc2ccccc2cc1)([O]=C(c1cc2ccccc2cc1)C=C%10c1[n]9c(ccc1)C1[O]4[Lu]249([O]=C(C=1)c1ccc%10ccccc%10c1)([O]6C(=CC(=[O]2)c1ccc2ccccc2c1)c1[n]3c(C([O]5%14)=CC(=[O]%13)c2cc5ccccc5cc2)ccc1)(OC(=O)c1[n]4c(ccc1)C([O]79)=CC(=[O]8)c1ccc2ccccc2c1)[OH2])[OH2])[n]1ccccc1.N(=O)(=O)[O-].n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.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: 16.4547 ± 0.0015 Å
• b: 19.5818 ± 0.0018 Å
• c: 23.333 ± 0.002 Å
• α: 108.507 ± 0.005°
• β: 108.814 ± 0.005°
• γ: 92.156 ± 0.005°
• Cell volume: 6665.9 ± 1.1 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: 0.0779
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No