Information card for entry 1567547

Structure parameters

• Formula: C29 H45 Nd O
• Calculated formula: C29 H45 Nd O
• SMILES: [Nd]123456789%10%11([O]%12CCCC%12)([c]%12([cH]%10[c]%11([c]1([cH]4%12)C(C)(C)C)C(C)(C)C)C(C)(C)C)[CH]1=[CH]8[CH]9=[CH]3[CH]5=[CH]7[CH]6=[CH]21
• 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: 18.304 ± 0.0004 Å
• b: 15.4886 ± 0.0003 Å
• c: 18.7216 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5307.64 ± 0.19 ų
• Cell temperature: 99.99 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0399
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1344
• 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: No
• Has Fobs: No