Information card for entry 7062880

Structure parameters

• Formula: C16 H43 Cl3 Co2 N8 O4
• Calculated formula: C16 H43 Cl3 Co2 N8 O4
• SMILES: [Co]1234(OO[Co]567([OH]1)[NH]1CC[NH]5CC[NH]6CC[NH]7CC1)[NH]1CC[NH]4CC[NH]2CC[NH]3CC1.[Cl-].[Cl-].[Cl-].O
• 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: 8.7998 ± 0.0003 Å
• b: 12.869 ± 0.0005 Å
• c: 23.2104 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2628.45 ± 0.15 ų
• Cell temperature: 99.98 ± 0.11 K
• Ambient diffraction temperature: 99.98 ± 0.11 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No