Information card for entry 7034912

Structure parameters

• Formula: C13 H28 Cl2 F6 Mn N4 P
• Calculated formula: C13 H28 Cl2 F6 Mn N4 P
• SMILES: [Mn]123(Cl)(Cl)[N]45CC[N]1(C)CC[N]2(CCC[N]3(C)CC4)CC5.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, structural studies, kinetic stability, and oxidation catalysis of the late first row transition metal complexes of 4,10-dimethyl-1,4,7,10-tetraazabicyclo[6.5.2]pentadecane.
• Authors of publication: Matz, Dallas L.; Jones, Donald G.; Roewe, Kimberly D.; Gorbet, Michael-Joseph; Zhang, Zhan; Chen, Zhuqi; Prior, Timothy J.; Archibald, Stephen J.; Yin, Guochuan; Hubin, Timothy J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 27
• Pages of publication: 12210 - 12224
• a: 9.565 ± 0.003 Å
• b: 14.488 ± 0.003 Å
• c: 14.644 ± 0.004 Å
• α: 90°
• β: 92.3 ± 0.02°
• γ: 90°
• Cell volume: 2027.7 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1535
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.2253
• Weighted residual factors for all reflections included in the refinement: 0.2704
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No