Information card for entry 7103550

Structure parameters

• Formula: C35 H55 Mn3 N3 O17 Re
• Calculated formula: C35 H55 Mn3 N3 O17 Re
• SMILES: c12ccccc1C(CC)=[N]1O[Mn]345([O]6[Mn]78(O[N]5=C(c5c(cccc5)O3)CC)(Oc3ccccc3C(CC)=[N]8O[Mn]316(O2)(O[Re]3(O7)(O4)=O)[OH]CC)[OH2])[OH2].C(C)O.C(C)O.C(C)O
• Title of publication: Enhancing SMM properties via axial distortion of Mn(III)3 clusters.
• Authors of publication: Inglis, Ross; Jones, Leigh F; Karotsis, Georgios; Collins, Anna; Parsons, Simon; Perlepes, Spyros P; Wernsdorfer, Wolfgang; Brechin, Euan K
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 45
• Pages of publication: 5924 - 5926
• a: 13.2285 ± 0.0007 Å
• b: 13.706 ± 0.0007 Å
• c: 15.0998 ± 0.0008 Å
• α: 85.868 ± 0.003°
• β: 65.017 ± 0.002°
• γ: 62.085 ± 0.002°
• Cell volume: 2165.7 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0466
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8736
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No