Information card for entry 7112462

Structure parameters

• Formula: C42 H88 Dy3 Fe6 N31 O27
• Calculated formula: C42 H88 Dy3 Fe6 N31 O27
• Title of publication: Unprecedented chemical transformation: crystallographic evidence for 1,1,2,2-tetrahydroxyethane captured within an Fe~6~Dy~3~ single molecule magnet
• Authors of publication: Schmidt, Sebastian; Prodius, Denis; Mereacre, Valeriu; Kostakis, George E.; Powell, Annie K.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 17
• Pages of publication: 1696 - 1698
• a: 13.9586 ± 0.0009 Å
• b: 18.4257 ± 0.0014 Å
• c: 28.917 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7437.4 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1225
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108871
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No