Information card for entry 7064402

Structure parameters

• Formula: C66 H66 Dy4 N8 O22
• Calculated formula: C66 H66 Dy4 N8 O22
• Title of publication: Experimental and theoretical insights into two tri- and tetranuclear DyIII SMMs reveal the unusual superiority of triangular dodecahedral DyIII over square antiprismatic DyIII as an SIM centre
• Authors of publication: Pramanik, Abhishek; Mandal, Shuvankar; Borgohain, Parismita; Martins, Daniel O. T. A.; Sparkes, Hazel A.; Tuna, Floriana; Singh, Saurabh Kumar; Mohanta, Sasankasekhar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2026
• Journal volume: 50
• Journal issue: 15
• Pages of publication: 6330 - 6346
• a: 12.87 ± 0.002 Å
• b: 15.06 ± 0.003 Å
• c: 18.148 ± 0.003 Å
• α: 90°
• β: 102.123 ± 0.002°
• γ: 90°
• Cell volume: 3439 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.0654
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No