Information card for entry 4314901

Structure parameters

• Formula: C51 H72 Cl2 Mn5 N12 O13
• Calculated formula: C51 H72 Cl2 Mn5 N12 O13
• SMILES: C(=[N]1[Mn]2345[N](=Cc6c(O5)cccc6)O[Mn]5678[O]3[Mn]3([N](O4)=Cc4c(O3)cccc4)([N]([Mn]1(Cl)[N]6=C=O)=C=O)([N]([Mn]([N]2=C=O)(Cl)[N]7=C=O)=C=O)O[N]5=Cc1c(O8)cccc1)=O.C([N+](CC)(CC)CC)C.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Large Spin-State Changes in Isostructural Cyanate- and Azide-Bridged Mn3IIIMn2II Single-Molecule Magnets
• Authors of publication: Patrick L. Feng; Casey J. Stephenson; Asma Ajmad; Gavin Ogawa; Enrique del Barco; David N. Hendrickson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1304 - 1306
• a: 13.4091 ± 0.0017 Å
• b: 13.4091 ± 0.0017 Å
• c: 61.213 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9532 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No