Information card for entry 1567546

Structure parameters

• Formula: C102 H124 F6 K2 Nd4 O6 S2
• Calculated formula: C102 H124 F6 K2 Nd4 O6 S2
• Title of publication: Cyclooctatetraenide-based single-ion magnets featuring bulky cyclopentadienyl ligand
• Authors of publication: Korzyński, Maciej Damian; Bernhardt, Moritz; Romankov, Vladyslav; Dreiser, Jan; Matmon, Guy; Pointillart, Fabrice; Le Guennic, Boris; Cador, Olivier; Copéret, Christophe
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 21.4669 ± 0.0014 Å
• b: 18.3458 ± 0.0012 Å
• c: 25.0418 ± 0.0016 Å
• α: 90°
• β: 100.717 ± 0.0013°
• γ: 90°
• Cell volume: 9690.1 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No