Information card for entry 7043686

Structure parameters

• Formula: C14 H36 Gd2 N6 O20
• Calculated formula: C14 H36 Gd2 N6 O20
• SMILES: C1C[N]23CC[OH][Gd]4563([OH]CC2)(ON(=[O]6)=O)(ON(=[O]4)=O)[O]1[Gd]12346([N](CC[O]51)(CC[OH]2)CC[OH]3)(ON(=[O]4)=O)ON(=[O]6)=O.CO.CO
• Title of publication: Coming full circle: constructing a [Gd6] wheel dimer by dimer and the importance of spin topology
• Authors of publication: Brechin, Euan K.; Hooper, Thomas N.; Langley, Stuart K.; Gómez-Coca, Silvia; Lorusso, Giulia; Ruiz, Eliseo; Murray, Keith S.; Evangelisti, Marco
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 8.2904 ± 0.0003 Å
• b: 8.6272 ± 0.0003 Å
• c: 10.2877 ± 0.0003 Å
• α: 86.684 ± 0.003°
• β: 79.434 ± 0.003°
• γ: 84.336 ± 0.003°
• Cell volume: 719.2 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No