Information card for entry 4328872

Structure parameters

• Formula: C40 H86 Cl2 Li6 Mn2 N8 O4
• Calculated formula: C40 H86 Cl2 Li6 Mn2 N8 O4
• Title of publication: Synthesis of a High-Valent, Four-Coordinate Manganese Cubane Cluster with a Pendant Mn Atom: Photosystem II-Inspired Manganese-Nitrogen Clusters
• Authors of publication: Shivaiah Vaddypally; Sandeep K. Kondaveeti; Michael J. Zdilla
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3950 - 3952
• a: 15.202 ± 0.003 Å
• b: 19.053 ± 0.004 Å
• c: 20.245 ± 0.004 Å
• α: 90°
• β: 104.4 ± 0.003°
• γ: 90°
• Cell volume: 5680 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No