Information card for entry 4330440

Structure parameters

• Formula: C44 H43 Mn O4
• Calculated formula: C44 H42 Mn O4
• SMILES: c1(c(cccc1c1ccccc1)c1ccccc1)O[Mn](Oc1c(cccc1c1ccccc1)c1ccccc1)([O]1CCCC1)[O]1CCCC1
• 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: 9.419 ± 0.004 Å
• b: 12.287 ± 0.006 Å
• c: 16.22 ± 0.007 Å
• α: 97.956 ± 0.008°
• β: 91.959 ± 0.009°
• γ: 111.792 ± 0.009°
• Cell volume: 1718.7 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0946
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No