Information card for entry 1569207

Structure parameters

• Formula: C22 H22 N6 O10 Zn2
• Calculated formula: C22 H22 N6 O10 Zn2
• SMILES: c1(cc2c3c(c1)C=[N]1CCC[N]4=Cc5cc(cc6c5[O]5[Zn]7([N](=C2)CCC[N]7=C6)([O]3[Zn]145ON(=O)=O)ON(=O)=O)O)O
• Title of publication: PET recycling under mild conditions <i>via</i> substituent-modulated intramolecular hydrolysis.
• Authors of publication: Zhang, Shengbo; Xue, Yingying; Wu, Yanfen; Zhang, Yu-Xiao; Tan, Ting; Niu, Zhiqiang
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 6558 - 6563
• a: 8.3971 ± 0.0001 Å
• b: 15.8016 ± 0.0001 Å
• c: 10.0739 ± 0.0001 Å
• α: 90°
• β: 112.858 ± 0.001°
• γ: 90°
• Cell volume: 1231.71 ± 0.02 ų
• Cell temperature: 276 ± 3 K
• Ambient diffraction temperature: 276 ± 3 K
• Number of distinct elements: 5
• 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: 0.0242
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No