Information card for entry 4123117

Structure parameters

• Common name: Phenol Mn Dimer w DPH
• Formula: C56 H52 Mn2 N8 O2
• Calculated formula: C56 H52 Mn2 N8 O2
• SMILES: c1(ccccc1)NN([Mn]1([n]2ccccc2)([n]2ccccc2)[O](c2ccccc2)[Mn]([n]2ccccc2)(N(c2ccccc2)Nc2ccccc2)([n]2ccccc2)[O]1c1ccccc1)c1ccccc1
• 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: 12.703 ± 0.003 Å
• b: 13.905 ± 0.004 Å
• c: 13.986 ± 0.004 Å
• α: 90°
• β: 97.69 ± 0.005°
• γ: 90°
• Cell volume: 2448.2 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0605
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No