Information card for entry 7103551

Structure parameters

• Formula: C30 H39 Cl Mn3 N3 O14
• Calculated formula: C30 H39 Cl Mn3 N3 O14
• SMILES: C1(=[N]2O[Mn]34(Oc5c(C(=[N]4O[Mn]46(Oc7c(C(=[N]6O[Mn]2(Oc2c1cccc2)([O]34)[OH]C)CC)cccc7)[OH]C)CC)cccc5)[OH]C)CC.[O-]Cl(=O)(=O)=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: 13.3784 ± 0.0003 Å
• b: 13.3784 ± 0.0003 Å
• c: 34.0617 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5279.7 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for all reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8547
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No