Information card for entry 7034917

Structure parameters

• Formula: C15 H33 F6 N4 O3 P Zn
• Calculated formula: C15 H33 F6 N4 O3 P Zn
• SMILES: C1C[N]23CC[N]4(CC[N]5(CCC[N]1(C)[Zn]345(OC(=O)C)[OH2])CC2)C.[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: 25.8872 ± 0.0012 Å
• b: 25.8872 ± 0.0012 Å
• c: 17.1214 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9936.7 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No