Information card for entry 7127164

Structure parameters

• Formula: C78 H79 B Cl2 Dy N5 O2 Si2
• Calculated formula: C78 H79 B Cl2 Dy N5 O2 Si2
• Title of publication: Engineering macrocyclic high performance pentagonal bipyramidal Dy(iii) single-ion magnets.
• Authors of publication: Canaj, Angelos B.; Dey, Sourav; Wilson, Claire; Céspedes, Oscar; Rajaraman, Gopalan; Murrie, Mark
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 80
• Pages of publication: 12037 - 12040
• a: 14.3753 ± 0.0011 Å
• b: 22.1443 ± 0.0017 Å
• c: 23.4355 ± 0.0019 Å
• α: 100.425 ± 0.003°
• β: 103.832 ± 0.003°
• γ: 100.857 ± 0.003°
• Cell volume: 6911.6 ± 1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1824
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No