Information card for entry 4326242

Structure parameters

• Formula: C157 H148 Dy12 N48 O53
• Calculated formula: C157 H144 Dy12 N48 O53
• SMILES: [Dy]12345678[n]9ccncc9C9=N[N]%10[Dy]%11([O]39)(Oc3c(C=%10)cccc3)([OH]C)([OH]C)([OH2])[O]3[Dy]9%10%12%13%14([N](N=C%15[O]9[Dy]9%16%17([N](N=C%18[O]%16[Dy]%16%19%20%21([N](N=C(O%16)c%16nccnc%16)=Cc%16c(O%19)cccc%16)([n]%16ccncc%18%16)[O]%16[Dy]%18%19([n]%22ccncc%22C(=N[N]1=Cc1c(O5)cccc1)[O]4%18)([N](N=C([O]6%12%19)c1[n]2ccnc1)=Cc1c%16cccc1)([O]%20C)([O]%17%21)[O]7%14)=Cc1ccccc1O9)([n]1ccncc%151)([OH2])[O]%13C3=O)=Cc1ccccc1O%10)([OH]C)[O]8%11.[Dy]123456([N](N=C(O1)c1nccnc1)=Cc1ccccc1O2)[n]1ccncc1C1=N[N]2[Dy]789([n]%10ccncc%10C%10=N[N]%11[Dy]%12%13%14%15%16(Oc%17c(C=%11)cccc%17)([O]7%10[Dy]7%10%11%17%18([n]%19ccncc%19C%19=N[N]%20=Cc%21ccccc%21O[Dy]%21%22%23%20([n]%20ccncc%20C%20=N[N]%24[Dy]([O]%21%20)(Oc%20c(C=%24)cccc%20)([O]%13C(=O)[O]8%14)([OH2])([OH2])([OH]C)[O]%15%23)([n]8ccncc8C(=N[N]7=Cc7c([O]4%17)cccc7)[O]%12%11%22)([O]%10%19)[O]%16%18)([O]5C)[O]69)[OH]C)(Oc4c(C=2)cccc4)([O]31)[OH]C.OC.OC.OC.O.O
• Title of publication: Hexanuclear Dysprosium(III) Compound Incorporating Vertex- and Edge-Sharing Dy3 Triangles Exhibiting Single-Molecule-Magnet Behavior
• Authors of publication: Haiquan Tian; Yun-Nan Guo; Lang Zhao; Jinkui Tang; Zhiliang Liu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 8688 - 8690
• a: 23.0307 ± 0.0012 Å
• b: 24.2955 ± 0.0013 Å
• c: 24.9328 ± 0.0013 Å
• α: 68.226 ± 0.001°
• β: 63.328 ± 0.001°
• γ: 81.222 ± 0.001°
• Cell volume: 11575.4 ± 1.1 ų
• Cell temperature: 191 ± 2 K
• Ambient diffraction temperature: 191 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1421
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.2009
• Weighted residual factors for all reflections included in the refinement: 0.2515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No