Information card for entry 7034916

Structure parameters

• Formula: C28 H63 Cl6 N9 O2 Zn3
• Calculated formula: C28 H63 Cl6 N9 O2 Zn3
• SMILES: [Zn]123(Cl)([OH2])[N]45CC[N]1(C)CC[N]2(CCC[N]3(C)CC4)CC5.[Zn]123(Cl)([OH2])[N]45CC[N]1(C)CC[N]2(CCC[N]3(C)CC4)CC5.[Zn](Cl)(Cl)([Cl-])[Cl-].N#CC
• 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: 8.752 ± 0.001 Å
• b: 9.3289 ± 0.001 Å
• c: 14.889 ± 0.002 Å
• α: 72.755 ± 0.01°
• β: 89.362 ± 0.01°
• γ: 63.372 ± 0.008°
• Cell volume: 1027.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1637
• Residual factor for significantly intense reflections: 0.1012
• Weighted residual factors for significantly intense reflections: 0.2497
• Weighted residual factors for all reflections included in the refinement: 0.2773
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No