Information card for entry 1550357

Structure parameters

• Formula: C68 H66 Dy2 F42 N4 O12
• Calculated formula: C68 H66 Dy2 F40 N4 O12
• Title of publication: Determination of the electronic structure of a dinuclear dysprosium single molecule magnet without symmetry idealization
• Authors of publication: Perfetti, Mauro; Gysler, Maren; Rechkemmer, Yvonne; Zhang, Peng; Tastan, Hatice; Fischer, Florian; Netz, Julia; Frey, Wolfgang; Zimmermann, Lucas; Schleid, Thomas; Hakl, Michael; Orlita, Milan; Ungur, Liviu; Chibotaru, Liviu; Brock-Nannestad, Theis; Piligkos, Stergios; van Slageren, Joris
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 11.7327 ± 0.001 Å
• b: 13.5801 ± 0.0012 Å
• c: 14.5983 ± 0.0012 Å
• α: 71.026 ± 0.004°
• β: 88.785 ± 0.004°
• γ: 77.839 ± 0.004°
• Cell volume: 2147.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.2154
• Weighted residual factors for all reflections included in the refinement: 0.234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No