Information card for entry 4328870

Structure parameters

• Formula: C45 H102 Li3.92 Mn4.08 N11.08
• Calculated formula: C45 H102.1 Li3.917 Mn4.083 N11.083
• 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: 29.578 ± 0.006 Å
• b: 16.627 ± 0.003 Å
• c: 12.535 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6165 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No