Information card for entry 7114927

Structure parameters

• Formula: C105 H102 Cl18 Mn12 N6 O30
• Calculated formula: C105 H102 Cl18 Mn12 N6 O30
• SMILES: [O]123[Mn]4567[O]=C([O]8[Mn]9%10%111[O]=C(c1ccccc1)O[Mn]1%123([O]=C(c3ccccc3)O%10)[Cl][Mn]3%10%13%14[n]%15c(CC[O]%14[Mn]%14%16%17(Cl)[n]%18c(CC[O]%17[Mn]%17%19%20([O]%214[Mn]42([O]=C(c2ccccc2)O[Mn]2%22%23[n]%24c(CC[O]%22[Mn]%22%25([O]%11CCc%11cccc[n]%22%11)(Cl)[O]92[Mn]298([Cl][Mn]%21([O]62)([O]4%23)([O]=C(c2ccccc2)O%19)OC(c2ccccc2)=[O]%20)[n]2c(CC[O]9%25)cccc2)cccc%24)([O]1%13)[O]=C(c1ccccc1)[O]%10%17)[O]3%14[Mn]1([n]2c(CC[O]%161)cccc2)([O]7%12)[O]=C(c1ccccc1)O5)cccc%18)cccc%15)c1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: A new class of single-molecule magnets: mixed-valent [Mn12O8Cl4(O2CPh)8(hmp)6]
• Authors of publication: Boskovic, Colette; Brechin, Euan K.; Streib, William E.; Folting, Kirsten; Christou, George; Hendrickson, David N.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 5
• Pages of publication: 467
• a: 36.774 ± 0.003 Å
• b: 14.9295 ± 0.0012 Å
• c: 27.037 ± 0.002 Å
• α: 90°
• β: 121.884 ± 0.004°
• γ: 90°
• Cell volume: 12604.1 ± 1.8 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections included in the refinement: 0.0379
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8413
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No