Information card for entry 4126661

Structure parameters

• Formula: C150 H168 Mn31 N2 O84
• Calculated formula: C150 H168 Mn31 N2 O84
• SMILES: C=[O]1[Mn]2345[O]=C(c6ccccc6)O[Mn]67([O]2C)([O](C)[Mn]289[O]%10(C)[Mn]%11%12%13%14[O]=C(c%15ccccc%15)O[Mn]%15%16%17%18[O](C)[Mn]%19%20%21%22[O]%23C(=[O][Mn]%24%25%261[O]13[Mn]%23([O]=C(c3ccccc3)O2)([O]%17%22[Mn]23%17%22[O]%23%15[Mn]%15%27%28([O]%29[Mn]%30%31([O]%32%33[Mn]%34%35%36%37[O]%38(C)[Mn]%39%33(OC)[O]%30[Mn]%30%33%40%29[n]%29ccccc%29[C@@H]([O]%33[Mn]%29%33%41([O](C)[Mn]%42%43%38[O]=C(c%38ccccc%38)O[Mn]%38%44([O]%453[Mn]3%46%47([O]=C(c%48ccccc%48)O[Mn]%48%491([O]1[Mn]%50%51%52[O]%532[Mn]2%54%23([O]%27(C)[Mn]%23%27([O]%28%38[Mn]([O]%15%30C)([O]%40%29%42)([O]=C(c%15ccccc%15)O%33)([O]%41C)[O]%23C)([O]=C([O]%44[Mn]%45%53([O]%46C)([O]=C(c%15ccccc%15)O%51)[O]%54%27)c%15ccccc%15)[OH][Mn]%15%23(OC(=O)c%27ccccc%27)[O]=C(c%27ccccc%27)O[Mn]%27([O]%15C)([O]2%23)([O]%11C)[O]%12%50[Mn]%10(OC)([O]%52[Mn]21([n]1ccccc1[C@@H](C)[O]62)([O]4%48C)[O]578)[O]%27C)[O]%13%18)[O]%17%47[Mn]([O]1[Mn]2(OC(=O)c4ccccc4)([O]=C(c4ccccc4)O[Mn]%321([O]2C)([O]%35C)[O]%39C)[OH]%25)([O]%20%24)([O]%363)([O]%21%22%31)[O]%26%49C)[O]=C(c1ccccc1)O%34)[O]%37%43)OC)C)[O]=C(O%19)c1ccccc1)[O]=C(c1ccccc1)O%16)[O]9%14)c1ccccc1)OC
• Title of publication: Transition Metal Single-Molecule Magnets: A {Mn31} Nano-sized Cluster with a Large Energy Barrier of ~60 K and Magnetic Hysteresis at ~5 K.
• Authors of publication: Abbasi, Parisa; Quinn, Kevan; Alexandropoulos, Dimitris I.; Damjanović, Marko; Wernsdorfer, Wolfgang; Escuer, Albert; Mayans, Julia; Pilkington, Melanie; Stamatatos, Theocharis C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 17.901 ± 0.001 Å
• b: 15.9347 ± 0.0009 Å
• c: 36.362 ± 0.002 Å
• α: 90°
• β: 93.276 ± 0.002°
• γ: 90°
• Cell volume: 10355.2 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1239
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.2436
• Weighted residual factors for all reflections included in the refinement: 0.2759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No