Information card for entry 1540540

Structure parameters

• Formula: C80 H98 Cl10 Mn6 N10 O32
• Calculated formula: C68 H70 Cl2 Mn6 N10 O30
• SMILES: [Mn]12345[O]6[Mn]789(O[N]5=C(c5[n]4cccc5)CC(c4ccccc4)CC4=[N]5[Mn]%10%11%12([O]%13[Mn]%14%15(O5)([O]=C(O[Mn]%13(OC(=[O]%11)C)([O]=C(O%12)C)(OC(=[O]%14)C)[n]5ccccc5)C)[N](O%10)=C(CC(CC(=[N]9O1)c1[n]8cccc1)c1ccccc1)c1[n]%15cccc1)[n]1c4cccc1)[O]=C(O[Mn]6([O]=C(O2)C)(OC(=[O]3)C)([O]=C(O7)C)[n]1ccccc1)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Supramolecular aggregates of single-molecule magnets: exchange-biased quantum tunneling of magnetization in a rectangular [Mn3]4tetramer
• Authors of publication: Nguyen, Tu N.; Wernsdorfer, Wolfgang; Shiddiq, Muhandis; Abboud, Khalil A.; Hill, Stephen; Christou, George
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 1156
• a: 16.7797 ± 0.0018 Å
• b: 16.9615 ± 0.0018 Å
• c: 20.538 ± 0.004 Å
• α: 93.849 ± 0.003°
• β: 105.068 ± 0.003°
• γ: 116.263 ± 0.002°
• Cell volume: 4948.4 ± 1.2 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: 0.0937
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.2028
• Weighted residual factors for all reflections included in the refinement: 0.2163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No