Information card for entry 4122687

Structure parameters

• Formula: C75 H60 Ce Er N10 O19
• Calculated formula: C75 H60 Ce Er N10 O19
• SMILES: [Er]123456([O]7[Ce]89%10%11%12([OH]C(=O)c%13[n]%12c(ccc%13)C([O]18)=CC(=[O]2)c1ccccc1O)(OC(=O)c1[n]9c(ccc1)C7=CC(=[O]4)c1ccccc1O)([O]6C(c1[n]3c(C(=O)O5)ccc1)=CC(=[O]%10)c1ccccc1O)ON(=[O]%11)=O)([OH2])[n]1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1
• Title of publication: Heterodimetallic [LnLn'] Lanthanide Complexes: Toward a Chemical Design of Two-Qubit Molecular Spin Quantum Gates.
• Authors of publication: Aguilà, David; Barrios, Leoní A; Velasco, Verónica; Roubeau, Olivier; Repollés, Ana; Alonso, Pablo J.; Sesé, Javier; Teat, Simon J.; Luis, Fernando; Aromí, Guillem
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 40
• Pages of publication: 14215
• a: 14.5502 ± 0.0003 Å
• b: 15.8974 ± 0.0003 Å
• c: 35.5552 ± 0.0009 Å
• α: 90°
• β: 112.521 ± 0.002°
• γ: 90°
• Cell volume: 7597.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No