Information card for entry 4304048

Structure parameters

• Formula: C157 H141 Mn14 N14 O50 Sr
• Calculated formula: C133 H105 Mn14 N2 O50 Sr
• SMILES: [Mn]12345[O]=C(c6ccccc6)O[Mn]6789[O]1[Mn]1%10%11%12[O]2%13[Mn]2%14%15([O]36C)[O]=C(c3ccccc3)O[Mn]36([O]=C(O2)c2ccccc2)[O]%14[Mn]2%14%16%17[O]%10%18[Mn]%10%19%20%21([O]=C(O1)c1ccccc1)[O]([Sr]1%13%18([O]=C(O5)c5ccccc5)([O]%11C(=[O]4)c4ccccc4)([N]#CC)[N]#CC)C(=[O][Mn]45%11([O]2%10[Mn]2([O]%11%10[Mn]%11%13([O]%18[Mn]%22%23%24(OC(c%25ccccc%25)=[O][Mn]%10%18([O]=C(O4)c4ccccc4)([O]=C(O%11)c4ccccc4)[O]2%22C)[O]=C(O[Mn]4([O]%14[Mn]([O]=C(O7)c2ccccc2)(OC(=[O]8)c2ccccc2)([O]4C)[O]9%12%15)([O]=C(O%23)c2ccccc2)[O]%19%13%24)c2ccccc2)([O]=C(O3)c2ccccc2)[O]6%16)([O]=C(O%20)c2ccccc2)[O]5C(=[O]%21)c2ccccc2)[O]=C([O]1%17)c1ccccc1)c1ccccc1
• Title of publication: Single-Molecule Magnetism Properties of the First Strontium-Manganese Cluster [SrMn14O11(OMe)3(O2CPh)18(MeCN)2]
• Authors of publication: Abhudaya Mishra; Yulia Pushkar; Junko Yano; Vittal K. Yachandra; Wolfgang Wernsdorfer; Khalil A. Abboud; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 1940 - 1948
• a: 18.4417 ± 0.0016 Å
• b: 19.043 ± 0.0016 Å
• c: 25.447 ± 0.002 Å
• α: 69.789 ± 0.002°
• β: 78.549 ± 0.002°
• γ: 73.792 ± 0.002°
• Cell volume: 8001.2 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.2011
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.2069
• Weighted residual factors for all reflections included in the refinement: 0.2247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No