Information card for entry 1565085

Structure parameters

• Formula: C52.09 H82.38 Cl Er N6 O0.41 P2 S2
• Calculated formula: C52.094 H82.376 Cl Er N6 O0.406 P2 S2
• Title of publication: Imidosulfonate scorpionate ligands in lanthanide single-molecule magnet design: slow magnetic relaxation and butterfly hysteresis in [ClDy{Ph ₂ PCH ₂ S(N <i>t</i> Bu) ₃ } ₂ ]
• Authors of publication: Jung, Jochen; Legendre, Christina M.; Demeshko, Serhiy; Herbst-Irmer, Regine; Stalke, Dietmar
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 46
• Pages of publication: 17194 - 17201
• a: 35.495 ± 0.003 Å
• b: 15.308 ± 0.002 Å
• c: 20.513 ± 0.002 Å
• α: 90°
• β: 94.92 ± 0.02°
• γ: 90°
• Cell volume: 11105 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No