Information card for entry 4336726

Structure parameters

• Formula: C78 H92 Cl Dy3 N8 Ni2 O18
• Calculated formula: C78 H92 Cl Dy3 N8 Ni2 O18
• SMILES: [Dy]1234567[O]8[Dy]9%10%11%12%13([O]%14[Dy]%15%16%17%18%19%20[O]%21c%22c(C=[N]%23[Ni]%21(Oc%21ccccc%23%21)[O]%17CC[N]%20(Cc%17cc(cc(C=[N]%12c%12c(O9)cccc%12)c%17[O]%10%16)C)CC[OH]%18)cc(C)cc%22C[N]%19(CC%14)CC[OH]%15)Oc9ccccc9[N]%13=Cc9cc(C)cc(c89)C[N]6(CC[O]1[Ni]16O3c3c(C=[N]6c6c(O1)cccc6)cc(C)cc3C[N]7(CC[OH]5)CC[O]4%11)CC[OH]2.[Cl-].OC.OC
• Title of publication: Pentanuclear Heterometallic {Ni2Ln3} (Ln = Gd, Dy, Tb, Ho) Assemblies. Single-Molecule Magnet Behavior and Multistep Relaxation in the Dysprosium Derivative
• Authors of publication: Vadapalli Chandrasekhar; Prasenjit Bag; Wolfgang Kroener; Klaus Gieb; Paul Müller
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13078 - 13086
• a: 13.0205 ± 0.0005 Å
• b: 22.8391 ± 0.0009 Å
• c: 26.1866 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7787.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No