Information card for entry 1557411

Structure parameters

• Formula: C33 H24 Cl4 N2 O2 Zn
• Calculated formula: C33 H24 Cl4 N2 O2 Zn
• SMILES: [Zn]12(Oc3c(Cl)cc(Cl)cc3C=[N]1c1ccccc1)Oc1c(Cl)cc(Cl)cc1C=[N]2c1ccccc1.Cc1ccccc1
• 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: 11.4229 ± 0.0006 Å
• b: 11.7375 ± 0.0006 Å
• c: 13.3309 ± 0.0006 Å
• α: 65.684 ± 0.005°
• β: 83.729 ± 0.004°
• γ: 66.409 ± 0.005°
• Cell volume: 1489.37 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No