Information card for entry 4128404

Structure parameters

• Formula: C10 H20 Mn N9
• Calculated formula: C10 H20 Mn N9
• SMILES: [Mn]123(N4N=NN2CCCN3N=NN1CCC4)NC(C)(C)C
• Title of publication: Activation of C-H, N-H, and O-H Bonds via Proton-Coupled Electron Transfer to a Mn(III) Complex of Redox-Noninnocent Octaazacyclotetradecadiene, a Catenated-Nitrogen Macrocyclic Ligand.
• Authors of publication: Vaddypally, Shivaiah; Tomlinson, Warren; O'Sullivan, Owen T; Ding, Ran; Van Vliet, Megan M.; Wayland, Bradford B.; Hooper, Joseph P.; Zdilla, Michael J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 14
• Pages of publication: 5699 - 5709
• a: 7.5991 ± 0.0015 Å
• b: 9.5866 ± 0.0019 Å
• c: 20.193 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1471.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No