Information card for entry 4305066

Structure parameters

• Formula: C26 H42 Mn4 N16 O10
• Calculated formula: C26 H42 Mn4 N16 O10
• SMILES: c12C[O]3[Mn]4(N=N#N)([n]1c(C[OH]4)ccc2)[O]1CC[N]2(CC[O]4[Mn]512(N=N#N)[O]1Cc2cccc6C[OH][Mn]1(N=N#N)([n]26)[O]1CC[N]2(CC[O]5[Mn]3412N=N#N)CCO)CCO
• Title of publication: High-Spin Mn4 and Mn10 Molecules: Large Spin Changes with Structure in Mixed-Valence MnII4MnIII6 Clusters with Azide and Alkoxide-Based Ligands
• Authors of publication: Theocharis C. Stamatatos; Katye M. Poole; Khalil A. Abboud; Wolfgang Wernsdorfer; Ted A. O'Brien; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 5006 - 5021
• a: 8.7034 ± 0.0006 Å
• b: 10.56 ± 0.0007 Å
• c: 11.4031 ± 0.0008 Å
• α: 110.043 ± 0.001°
• β: 96.032 ± 0.001°
• γ: 104.989 ± 0.001°
• Cell volume: 929.14 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0372
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No