Information card for entry 4128405

Structure parameters

• Formula: C12 H30 Mn N9 Si2
• Calculated formula: C12 H30 Mn N9 Si2
• SMILES: [Mn]123(N([Si](C)(C)C)[Si](C)(C)C)N4N=NN1CCCN2N=NN3CCC4
• 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: 8.3841 ± 0.0011 Å
• b: 15.402 ± 0.002 Å
• c: 17.081 ± 0.002 Å
• α: 73.318 ± 0.003°
• β: 81.288 ± 0.003°
• γ: 89.959 ± 0.003°
• Cell volume: 2086.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.04 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No