Information card for entry 1557410

Structure parameters

• Formula: C30 H26 Cl4 N2 O2 Zn2
• Calculated formula: C30 H26 Cl4 N2 O2 Zn2
• SMILES: C(C)[Zn]12[N](=Cc3c(c(cc(c3)Cl)Cl)[O]1[Zn]1(CC)[N](=Cc3c(c(cc(c3)Cl)Cl)[O]21)c1ccccc1)c1ccccc1
• Title of publication: Mono- and dimeric zinc(ii) complexes for PLA production and degradation into methyl lactate ‒ a chemical recycling method
• Authors of publication: Payne, Jack; McKeown, Paul; Mahon, Mary F.; Emanuelsson, Emma A. C.; Jones, Matthew D.
• Journal of publication: Polymer Chemistry
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 2381 - 2389
• a: 8.3728 ± 0.0004 Å
• b: 13.2623 ± 0.0005 Å
• c: 13.5714 ± 0.0007 Å
• α: 90°
• β: 97.625 ± 0.005°
• γ: 90°
• Cell volume: 1493.68 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.02 ± 0.19 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No