Information card for entry 7121943

Structure parameters

• Formula: C18 H66 Cl3 N9 O9 P3 Y
• Calculated formula: C18 H66 Cl3 N9 O9 P3 Y
• Title of publication: Chemical and in silico tuning of the magnetisation reversal barrier in pentagonal bipyramidal Dy(iii) single-ion magnets.
• Authors of publication: Canaj, Angelos B.; Singh, Mukesh Kumar; Wilson, Claire; Rajaraman, Gopalan; Murrie, Mark
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 59
• Pages of publication: 8273 - 8276
• a: 11.4154 ± 0.0007 Å
• b: 38.613 ± 0.003 Å
• c: 19.9862 ± 0.0013 Å
• α: 90°
• β: 101.936 ± 0.003°
• γ: 90°
• Cell volume: 8619.1 ± 1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No