Information card for entry 7064401

Structure parameters

• Formula: C74.4 H90 Dy3 N9 O21.6
• Calculated formula: C74.4 H90 Dy3 N9 O21.6
• 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: 16.444 ± 0.0006 Å
• b: 21.6279 ± 0.0008 Å
• c: 23.6553 ± 0.0008 Å
• α: 103.938 ± 0.001°
• β: 96.07 ± 0.001°
• γ: 90.266 ± 0.001°
• Cell volume: 8115.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0521
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No