Information card for entry 4123114

Structure parameters

• Common name: Methylmarked Red House
• Formula: C80 H76 Mn4 N14
• Calculated formula: C80 H76 Mn4 N14
• SMILES: [Mn]12([N]3(c4ccccc4)[Mn]45([NH](c6ccc(cc6)C)[Mn](N3c3ccccc3)(N(N([Mn]([NH]1c1ccc(cc1)C)([N]4([N]25c1ccccc1)c1ccccc1)[n]1ccccc1)c1ccccc1)c1ccccc1)[n]1ccccc1)[n]1ccccc1)[n]1ccccc1.n1ccccc1.c1ccncc1
• 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: 14.751 ± 0.001 Å
• b: 24.8219 ± 0.0016 Å
• c: 19.4882 ± 0.0014 Å
• α: 90°
• β: 92.759 ± 0.001°
• γ: 90°
• Cell volume: 7127.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.065
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No