Information card for entry 1549646

Structure parameters

• Formula: C134 H112 Dy10 N32 O50 P4
• Calculated formula: C134 H116 Dy10 N32 O50 P4
• SMILES: [Dy]1234567[O]8[Dy]9%10%11%12%13%14([O]%15[Dy]%16%17%18%19([O]%11P([O]3%10)(=[O][Dy]3%10%11%20%21([O]1C(=N[N]%20=CC=[N]%21N=C1[O]3[Dy]3%20([O]%11P([O]2%10)(=[O]9)Cc2c9ccccc9cc9c2cccc9)([O]%17C(=[O]%16)C)([O]%18C(=[O]3)C)([O]=C(O%19)C)([O]=C2C(O%20)=[O][Dy]39%10%11%16%17([O]%18[Dy]%19%20%21%22%23%24([O]%25[Dy]%26%27%28%29([O]%30[Dy]%31%32%33%34%35([O]%36[Dy]%37([O]%32P([O]%27%31)(=[O]%21)Cc%21c%27ccccc%27cc%27ccccc%21%27)([O]=C(O%33)C)([O]=C([O]9%37)C)([O]%10C(=[O]%11)C)([O]=C(O%16)C)[n]9c(C%36=N[N]%35=CC=[N]%34N=C%30c%10[n]%29ccnc%10)cncc9)([O]=P([O]%19%26)([O]3%20)Cc3c9ccccc9cc9ccccc39)[O]=C(O%28)C)([O]=C(O%22)C)[n]3ccncc3C%25=N[N]%23=CC=[N]%24N=C%18c3[n]%17ccnc3)[OH2])O2)[n]2c1cncc2)c1[n]7ccnc1)([O]=C(O4)C)[OH2])Cc1c2ccccc2cc2ccccc12)([O]=C(O%12)C)[n]1c(C%15=N[N]%14=CC=[N]%13N=C8c2[n]6ccnc2)cncc1)[O]=C(O5)C
• 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: 25.525 ± 0.006 Å
• b: 14.312 ± 0.004 Å
• c: 25.318 ± 0.006 Å
• α: 90°
• β: 111.413 ± 0.005°
• γ: 90°
• Cell volume: 8611 ± 4 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 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: 0.2614
• Residual factor for significantly intense reflections: 0.1482
• Weighted residual factors for significantly intense reflections: 0.2886
• Weighted residual factors for all reflections included in the refinement: 0.3499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No