Information card for entry 4308474

Structure parameters

• Formula: C90 H124 Cl2 Mn18 N12 O66
• Calculated formula: C90 H120 Cl2 Mn18 N12 O66
• SMILES: C1(C)=[O][Mn]2345[O]6[Mn]789(O1)[O]=C(C)O[Mn]1%10%11([O]48)[n]4ccccc4CC[O]1[Mn]148%12[n]%13c(cccc%13)CC[O]4[Mn]4%13%14[O]=C(C)O[Mn]%15%16([n]%17c(CC[OH]%15)cccc%17)(OC(C)=[O]1)[O]=C(C)[O]3%10[Mn]6([O]=C(C)O9)([O]84%16)([O]7%11%12)[O]1[Mn]346[O]7[Mn]([O]=C(C)O2)(OC(C)=[O]6)([O]35)([OH2])[O]=C(C)O[Mn]237[O]=C(C)O[Mn]567([n]8c(CC[OH]6)cccc8)[O]=C(C)O[Mn]689([n]%10c(CC[O]36)cccc%10)[O]27[Mn]2367[O]=C(C)O[Mn]%10%11%12%15[O]=C(C)O[Mn]%16%17([O]2(C(=[O]5)C)[Mn]2([n]5c(CC[O]82)cccc5)([O]=C(C)O%10)([O]%12%16)[O]93%15)([O]6%11)[O]=C(C)O[Mn]23([O]=C(C)O%13)([OH2])[O]%17[Mn]1([O]=C(C)O2)([O]3%14)[O]47.N#CC.N#CC.N#CC.Cl(=O)(=O)(=O)[O-].N#CC.N#CC.N#CC.Cl(=O)(=O)(=O)[O-]
• Title of publication: Single-Molecule Magnets: Structure and Properties of [Mn18O14(O2CMe)18(hep)4(hepH)2(H2O)2](ClO4)2 with Spin S= 13
• Authors of publication: E. K. Brechin; E. C. Sañudo; W. Wernsdorfer; C. Boskovic; J. Yoo; D. N. Hendrickson; A. Yamaguchi; H. Ishimoto; T. E. Concolino; A. L. Rheingold; G. Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 502 - 511
• a: 13.4785 ± 0.0003 Å
• b: 15.4119 ± 0.0004 Å
• c: 17.7509 ± 0.0004 Å
• α: 89.8405 ± 0.0008°
• β: 77.7478 ± 0.0007°
• γ: 66.4181 ± 0.0011°
• Cell volume: 3288.56 ± 0.14 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.2104
• Residual factor for significantly intense reflections: 0.1366
• Weighted residual factors for significantly intense reflections: 0.2982
• Weighted residual factors for all reflections included in the refinement: 0.346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.851
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No