Information card for entry 4330441

Structure parameters

• Formula: C44 H48 Mn O4
• Calculated formula: C44 H46 Mn O4
• SMILES: c1(c(cccc1c1ccccc1)c1ccccc1)O[Mn](Oc1c(cccc1c1ccccc1)c1ccccc1)([O](CC)CC)[O](CC)CC
• Title of publication: Synthesis, Structure, and Magnetic Studies of Manganese-Oxygen Clusters of Reduced Coordination Number, Featuring an Unchelated, 5-Coordinate Octanuclear Manganese Cluster with Water-Derived Oxo Ligands
• Authors of publication: Sandeep K. Kondaveeti; Shivaiah Vaddypally; Carol Lam; Daigorou Hirai; Ni Ni; Robert J. Cava; Michael J. Zdilla
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 10095 - 10104
• a: 10.8698 ± 0.0005 Å
• b: 11.5942 ± 0.0006 Å
• c: 16.1014 ± 0.0008 Å
• α: 75.896 ± 0.001°
• β: 83.306 ± 0.001°
• γ: 70.117 ± 0.001°
• Cell volume: 1849.46 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No