Information card for entry 7062879

Structure parameters

• Formula: C8 H20 Cl3 Co N4
• Calculated formula: C8 H20 Cl3 Co N4
• SMILES: [Co]123(Cl)(Cl)[NH]4CC[NH]3CC[NH]2CC[NH]1CC4.[Cl-]
• Title of publication: Finding a mononuclear cobalt(iii)-peroxo complex with 1,4,7,10-tetraazacyclododecane, an intermediate for dioxygen reduction
• Authors of publication: Zhang, Yan; Qi, Xiao-Fang; Li, Can-Hao; Zhan, Shu-Zhong
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 47
• Pages of publication: 21648 - 21653
• a: 14.5774 ± 0.0008 Å
• b: 7.4338 ± 0.0003 Å
• c: 12.8552 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1393.06 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No