Information card for entry 1560089

Structure parameters

• Formula: C84 H118 Mg2 N4 O4
• Calculated formula: C84 H118 Mg2 N4 O4
• Title of publication: Make or break: Mg(ii)- and Zn(ii)-catalen complexes for PLA production and recycling of commodity polyesters
• Authors of publication: Payne, Jack; McKeown, Paul; Driscoll, Oliver; Kociok-Köhn, Gabriele; Emanuelsson, Emma A. C.; Jones, Matthew D.
• Journal of publication: Polymer Chemistry
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 1086 - 1096
• a: 9.7766 ± 0.0003 Å
• b: 31.3712 ± 0.0009 Å
• c: 25.4191 ± 0.0005 Å
• α: 90°
• β: 96.789 ± 0.002°
• γ: 90°
• Cell volume: 7741.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1852
• Weighted residual factors for all reflections included in the refinement: 0.2051
• 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: Yes
• Has Fobs: No