Information card for entry 1557412

Structure parameters

• Formula: C46 H62 N2 O2 Zn2
• Calculated formula: C46 H62 N2 O2 Zn2
• SMILES: [Zn]12([O]3c4c(C=[N]([Zn]3([O]1c1c(cc(cc1C=[N]2c1ccccc1)C(C)(C)C)C(C)(C)C)CC)c1ccccc1)cc(cc4C(C)(C)C)C(C)(C)C)CC
• 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: 25.1264 ± 0.0008 Å
• b: 18.5514 ± 0.0005 Å
• c: 18.1043 ± 0.0005 Å
• α: 90°
• β: 90.301 ± 0.003°
• γ: 90°
• Cell volume: 8438.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0533
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No