Information card for entry 1516250

Structure parameters

• Formula: C156 H240 Mn6 N3 O33 Tb
• Calculated formula: C156 H237 Mn6 N3 O33 Tb
• SMILES: [Tb]12345678[O]9[Mn]%10%11%12%13[O](C)[Mn]%14%159([O]3C(=[O][Mn]39%16%17[O]([Mn]%18([O]13)([O]=C([O]5%10)c1c(O%12)c(cc(c1)C(C)(C)C)C(C)(C)C)(Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(=[O][Mn]135([O]2[Mn]2([O]=C([O]49)c4c(O%17)c(C(C)(C)C)cc(C(C)(C)C)c4)([O]6C(=[O]%15)c4c(O2)c(cc(c4)C(C)(C)C)C(C)(C)C)([O]1C)[O]=C(O5)c1c(O)c(C(C)(C)C)cc(C(C)(C)C)c1)Oc1c(C(C)(C)C)cc(cc1C([O]73)=[O]%13)C(C)(C)C)[O]8%18)[O]=C(O%16)c1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C)C)c1cc(cc(C(C)(C)C)c1O%14)C(C)(C)C)OC(=[O]%11)c1c(O)c(C(C)(C)C)cc(c1)C(C)(C)C.[NH2+](CCC)CCC.[NH2+](CCC)CCC.[NH2+](CCC)CCC
• Title of publication: From serendipitous assembly to controlled synthesis of 3d-4f single-molecule magnets.
• Authors of publication: Ledezma-Gairaud, M; Grangel, L.; Aromí, G; Fujisawa, T.; Yamaguchi, A.; Sumiyama, A.; Sañudo, E C
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 5878 - 5880
• a: 19.483 ± 0.003 Å
• b: 26.625 ± 0.004 Å
• c: 38.568 ± 0.005 Å
• α: 90°
• β: 92.761 ± 0.005°
• γ: 90°
• Cell volume: 19983 ± 5 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No