Information card for entry 1548410

Structure parameters

• Formula: C44 H44 B4 Cl6 N24 O4 Tb2
• Calculated formula: C44 H44 B4 Cl6 N24 O4 Tb2
• SMILES: [Tb]12345(Oc6c(Cl)c7O[Tb]89%10%11(Oc7c(Cl)c6O1)([n]1n(ccc1)[BH](n1[n]8ccc1)n1[n]9ccc1)[n]1n(ccc1)[BH](n1[n]%10ccc1)n1[n]%11ccc1)([n]1n(ccc1)[BH](n1[n]2ccc1)n1[n]3ccc1)[n]1n(ccc1)[BH](n1[n]4ccc1)n1[n]5ccc1.ClCCl.ClCCl
• Title of publication: Exchange coupling and single molecule magnetism in redox-active tetraoxolene-bridged dilanthanide complexes.
• Authors of publication: Zhang, Peng; Perfetti, Mauro; Kern, Michal; Hallmen, Philipp P.; Ungur, Liviu; Lenz, Samuel; Ringenberg, Mark R.; Frey, Wolfgang; Stoll, Hermann; Rauhut, Guntram; van Slageren, Joris
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 1221 - 1230
• a: 14.003 ± 0.003 Å
• b: 15.079 ± 0.003 Å
• c: 14.825 ± 0.003 Å
• α: 90°
• β: 107.59 ± 0.03°
• γ: 90°
• Cell volume: 2984 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No