Information card for entry 1516251

Structure parameters

• Formula: C159 H244 La Mn6 N4 O34
• Calculated formula: C159 H234 La Mn6 N4 O34
• SMILES: [La]12345678[O]9[Mn]%10%11%12%13[O]([Mn]%14%159([O]=C(O%10)c9c(O)c(cc(c9)C(C)(C)C)C(C)(C)C)[O]8C(=[O][Mn]89%10%16[O]2[Mn]2([O]=C([O]7%11)c7cc(cc(c7O%13)C(C)(C)C)C(C)(C)C)([O]6C(=[O][Mn]67%11([O]1[Mn]1([O]6C)([O]4C(=[O]%14)c4cc(cc(c4O1)C(C)(C)C)C(C)(C)C)([O]=C(O7)c1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C)[O]=C([O]38)c1cc(cc(c1O%16)C(C)(C)C)C(C)(C)C)[O]5C(=[O]%12)c1c(O%11)c(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1O2)C(C)(C)C)C(C)(C)C)([O]9C)[O]=C(O%10)c1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C)c1c(O%15)c(C(C)(C)C)cc(c1)C(C)(C)C)C.OC.[NH2+](CCC)CCC.[NH2+](CCC)CCC.[NH2+](CCC)CCC.N#CC
• 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: 27.1673 ± 0.0012 Å
• b: 19.6773 ± 0.0008 Å
• c: 32.4879 ± 0.0014 Å
• α: 90°
• β: 105.531 ± 0.003°
• γ: 90°
• Cell volume: 16733.2 ± 1.3 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: 0.145
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.1955
• Weighted residual factors for all reflections included in the refinement: 0.2459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No