Information card for entry 4330442

Structure parameters

• Formula: C56 H96 Mn3 N2 O6 Si4
• Calculated formula: C56 H96 Mn3 N2 O6 Si4
• SMILES: c1(c(cc(cc1C)C)C)[O]1[Mn]([O](c2c(cc(cc2C)C)C)[Mn]21[O](c1c(cc(cc1C)C)C)[Mn](N([Si](C)(C)C)[Si](C)(C)C)([O]2c1c(cc(cc1C)C)C)[O]1CCCC1)([O]1CCCC1)N([Si](C)(C)C)[Si](C)(C)C
• 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: 10.1362 ± 0.0017 Å
• b: 32.734 ± 0.006 Å
• c: 19.57 ± 0.003 Å
• α: 90°
• β: 95.529 ± 0.003°
• γ: 90°
• Cell volume: 6463.1 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.139
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No