Information card for entry 4123120

Structure parameters

• Common name: Methyl-Marked Red House
• Formula: C90 H86 Mn4 N16
• Calculated formula: C90 H86 Mn4 N16
• SMILES: [Mn]12([NH]([Mn]3([N](N2c2ccccc2)(c2ccccc2)[Mn]2([N]3(N([Mn](N(N1c1ccccc1)c1ccccc1)([NH]2c1ccc(cc1)C)[n]1ccccc1)c1ccccc1)c1ccccc1)[n]1ccccc1)[n]1ccccc1)c1ccc(cc1)C)[n]1ccccc1.n1ccccc1.c1cccnc1.c1ccccn1.c1ncccc1
• 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: 16.7834 ± 0.0016 Å
• b: 15.7756 ± 0.0015 Å
• c: 17.4535 ± 0.0016 Å
• α: 90°
• β: 117.807 ± 0.003°
• γ: 90°
• Cell volume: 4087.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No