Information card for entry 7102088

Structure parameters

• Formula: C82 H108 Mn6 N6 O26
• Calculated formula: C82 H108 Mn6 N6 O26
• SMILES: c12c(cccc1)C(CC)=[N]1[Mn]34([O]5[Mn]6([N](=C(c7c(O6)cccc7)CC)O4)(O[N]4=C(c6c(cccc6)O[Mn]54(O1)([OH]CC)[OH2])CC)([OH]CC)[O]1c4ccccc4C(CC)=[N]4[Mn]51([O]1[Mn]6(Oc7ccccc7C(=[N]6O5)CC)([O]23)(O[N]2=C(c3c(cccc3)O[Mn]12(O4)([OH]CC)[OH2])CC)[OH]CC)OC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C.C(C)O.C(C)O
• Title of publication: Enhancing SMM properties in a family of [Mn6] clusters.
• Authors of publication: Milios, Constantinos J; Inglis, Ross; Bagai, Rashmi; Wernsdorfer, Wolfgang; Collins, Anna; Moggach, Stephen; Parsons, Simon; Perlepes, Spyros P; Christou, George; Brechin, Euan K
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 33
• Pages of publication: 3476 - 3478
• a: 12.6159 ± 0.0003 Å
• b: 13.0159 ± 0.0002 Å
• c: 14.585 ± 0.0003 Å
• α: 105.679 ± 0.001°
• β: 92.625 ± 0.001°
• γ: 105.169 ± 0.001°
• Cell volume: 2207.95 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No