Information card for entry 4123124

Structure parameters

• Formula: C46 H72 Mn2 N8 Si4
• Calculated formula: C46 H72 Mn2 N8 Si4
• SMILES: C[Si](C)(C)N([Mn]1([NH](c2ccc(cc2)C)[Mn]([NH]1c1ccc(cc1)C)(N([Si](C)(C)C)[Si](C)(C)C)[n]1ccccc1)[n]1ccccc1)[Si](C)(C)C.n1ccccc1.n1ccccc1
• Title of publication: Mechanistic Elucidation of the Stepwise Formation of a Tetranuclear Manganese Pinned Butterfly Cluster via N-N Bond Cleavage, Hydrogen Atom Transfer, and Cluster Rearrangement.
• Authors of publication: Hamilton, Clifton R.; Gau, Michael R.; Baglia, Regina A.; McWilliams, Sean F.; Zdilla, Michael J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141218154447008
• a: 11.2553 ± 0.0007 Å
• b: 17.7873 ± 0.001 Å
• c: 13.1292 ± 0.0008 Å
• α: 90°
• β: 96.7912 ± 0.001°
• γ: 90°
• Cell volume: 2610 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No