Information card for entry 1549643

Structure parameters

• Formula: C138 H132 Dy10 N32 O54 P4
• Calculated formula: C138 H132 Dy10 N32 O54 P4
• SMILES: [Dy]1234567[O]8[Dy]9%10%11%12%13([O]%14[Dy]%15%16%17([O]%11P([O]3%10)(=[O][Dy]3%10%11%18%19([O]1C(=N[N]%18=CC=[N]%19N=C1[O]3[Dy]3%18([O]%11P([O]2%10)(=[O]9)Cc2c9ccccc9cc9c2cccc9)([O]%16C(=[O]%15)C)([O]%17C(=[O]3)C)([OH]C)([O]=C2C(O%18)=[O][Dy]39%10%11%15([O]%16[Dy]%17%18%19%20%21%22([O]%23[Dy]%24%25%26%27([O]%28[Dy]%29%30%31%32([O]%33[Dy]%34([O]%30P([O]%25%29)(=[O]%19)Cc%19c%25ccccc%25cc%25ccccc%19%25)(OC(=O)C)([O]=C([O]9%34)C)([O]%10C(=[O]%11)C)(OC(=O)C)[n]9c(C%33=N[N]%32=CC=[N]%31N=C%28c%10[n]%27ccnc%10)cncc9)([O]=P([O]%17%24)([O]3%18)Cc3c9ccccc9cc9ccccc39)([O]=C(O%26)C)[OH2])([O]=C(O%20)C)[n]3ccncc3C%23=N[N]%21=CC=[N]%22N=C%16c3[n]%15ccnc3)[OH]C)([OH]C)O2)[n]2c1cncc2)c1[n]7ccnc1)([O]=C(O4)C)[OH]C)Cc1c2ccccc2cc2c1cccc2)(OC(=O)C)(OC(=O)C)[n]1c(C%14=N[N]%13=CC=[N]%12N=C8c2[n]6ccnc2)cncc1)([O]=C(O5)C)[OH2]
• Title of publication: Reversible ON-OFF switching of single-molecule-magnetism associated with single-crystal-to-single-crystal structural transformation of a decanuclear dysprosium phosphonate.
• Authors of publication: Tian, Haiquan; Su, Jing-Bu; Bao, Song-Song; Kurmoo, Mohamedally; Huang, Xin-Da; Zhang, Yi-Quan; Zheng, Li-Min
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 30
• Pages of publication: 6424 - 6433
• a: 24.731 ± 0.005 Å
• b: 14.057 ± 0.003 Å
• c: 25.496 ± 0.005 Å
• α: 90°
• β: 112.797 ± 0.004°
• γ: 90°
• Cell volume: 8171 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.13
• Residual factor for significantly intense reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.2373
• Weighted residual factors for all reflections included in the refinement: 0.2675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No