Information card for entry 4123122

Structure parameters

• Common name: All-Tolyl House
• Formula: C76 H78 Mn4 N12
• Calculated formula: C76 H78 Mn4 N12
• SMILES: [NH]1(c2ccc(cc2)C)[Mn]2([N]3(N(c4ccc(cc4)C)[Mn]1(N(c1ccc(cc1)C)N(c1ccc(cc1)C)[Mn]1([NH](c4ccc(cc4)C)[Mn]3([N]2(N1c1ccc(cc1)C)c1ccc(cc1)C)[n]1ccccc1)[n]1ccccc1)[n]1ccccc1)c1ccc(cc1)C)[n]1ccccc1
• 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: 19.981 ± 0.002 Å
• b: 16.5186 ± 0.0016 Å
• c: 22.047 ± 0.002 Å
• α: 90°
• β: 109.417 ± 0.002°
• γ: 90°
• Cell volume: 6862.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No