Information card for entry 7032557

Structure parameters

• Formula: C96 H138 Dy4 Mn3 N14 O34
• Calculated formula: C88 H126 Dy4 Mn3 N10 O34
• SMILES: C1(C(C)(C)C)=[O][Dy]234567[N](=Cc8cccc9[O](C)[Dy]%10%11%12([N](O)=Cc%13cccc(OC)c%13O%10)([O]3c89)(OC(=O)C(C)(C)C)[O]3CC[N]8(CC[O]4%11[Mn]4938[N](=Cc3c(c(ccc3)OC)O4)[O]5[Mn]34([O]7CC[N]2(CC[O]6%129)C)([O]2[N]5=Cc6cccc(c6O[Mn]6785[N]5(CC[O]6[Dy]69%10%11(Oc%12c(OC)cccc%12C=[N]6O)([O]6c%12c(C=[N](O)[Dy]%13%1426([N](CC[O]8%11%13)(CC[O]3%14)C)([O]=C(C(C)(C)C)O4)[O]7%10CC5)cccc%12[O]9C)OC(=O)C(C)(C)C)C)OC)O1)C)O
• Title of publication: A family of novel Mn3Ln4 clusters displaying single-molecule magnet behavior.
• Authors of publication: Chen, Hui; Ma, Cheng-Bing; Hu, Ming-Qiang; Wen, Hui-Min; Chen, Chang-Neng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 44
• Pages of publication: 16737 - 16744
• a: 12.5905 ± 0.0004 Å
• b: 16.257 ± 0.0006 Å
• c: 16.7408 ± 0.0006 Å
• α: 99.262 ± 0.003°
• β: 109.725 ± 0.003°
• γ: 112.78 ± 0.003°
• Cell volume: 2801 ± 0.2 ų
• Cell temperature: 100 ± 0 K
• Ambient diffraction temperature: 100 ± 0 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: 0.0719
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No