Information card for entry 7110249

Structure parameters

• Formula: C92 H156 Mn25 N60 Na O54
• Calculated formula: C84 H124 Mn25 N60 Na O46
• SMILES: [Mn]1234([O]5[Mn]6789[O]%10%11[Mn]%12%13%14%15[O]6[Mn]6%16%17([O]([Mn]%18%19%20%21[O]%22([Mn]%23%24%25([O]([Mn]%26%27%28([O]%18[N]([Mn]%18%29%30%31[O]%26[Mn]%26%32%33%34[O]%35[Mn]%36%37%38%39[O]%40%26[Mn]%26%41%10([O]%18%32[Mn]%10%18%32%42[O]%43%44[Mn]%45%46%47([O]([Mn]%35%43([O]([Mn]%35%43%44([O]%45([Mn]%44%45([O]3C)([O]4%46[Mn]34%11([O]1[N]8=Cc1n(ccc1)C)[O]%45([Mn]1([O]%35%44)([O]%18%43C)([O]([Mn]([O]3[N]%14=Cc3n(ccc3)C)([O]%3241)([O]%42[N]%31=Cc1n(ccc1)C)([O]%12%29)N=N#N)C)N=N#N)C)N=N#N)C)N=N#N)C)([O]%10[N]%33=Cc1n(ccc1)C)N=N#N)[N]%38=Cc1n(ccc1)C)[O]2[N]([Mn]125([O]7%26[Mn]345([O]6%20[Mn]6%22([O]%24[Mn]78([O]36C)([O]%25([Mn]3%40([O]%19%23%27)([O]%28[N]%34=Cc6n(ccc6)C)[O]([Mn]([O]7C)([O]483)([O]5[N]2=Cc2n(ccc2)C)([O]%361)N=N#N)[N]%39=Cc1n(ccc1)C)C)N=N#N)([O]%16C)N=N#N)[O]%17[N]9=Cc1n(ccc1)C)[O]%37%41%47)=Cc1n(ccc1)C)[O]%13%21%30)=Cc1n(ccc1)C)N=N#N)C)N=N#N)C)[N]%15=Cc1n(ccc1)C)N=N#N)N=N#N.[Na]([OH2])[OH2]
• Title of publication: Supramolecular chains of high nuclearity {MnIII25} barrel-like single molecule magnets
• Authors of publication: Dimosthenis P. Giannopoulos; Annaliese Thuijs; Wolfgang Wernsdorfer; Melanie Pilkington; George Christou; Theocharis C. Stamatatos
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 779
• a: 16.233 ± 0.003 Å
• b: 16.707 ± 0.003 Å
• c: 17.691 ± 0.003 Å
• α: 63.27 ± 0.006°
• β: 80.447 ± 0.007°
• γ: 65.254 ± 0.006°
• Cell volume: 3890.2 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.125
• Residual factor for significantly intense reflections: 0.0917
• Weighted residual factors for significantly intense reflections: 0.2059
• Weighted residual factors for all reflections included in the refinement: 0.2206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No