Information card for entry 1550064

Structure parameters

• Formula: C40 H52 Mg2 N8 O4
• Calculated formula: C40 H52 Mg2 N8 O4
• SMILES: [Mg]1234([O]([Mg]567(Oc8ccccc8C=[N]5CC[NH]6C)[O]1c1c(cccc1)[C@H]1[NH]7CCN1C)c1c(cccc1)[C@@H]1[NH]2CCN1C)Oc1ccccc1C=[N]3CC[NH]4C
• Title of publication: Highly active Mg(ii) and Zn(ii) complexes for the ring opening polymerisation of lactide
• Authors of publication: McKeown, Paul; McCormick, Strachan N.; Mahon, Mary F.; Jones, Matthew D.
• Journal of publication: Polymer Chemistry
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 44
• Pages of publication: 5339
• a: 9.4092 ± 0.0005 Å
• b: 13.8925 ± 0.0012 Å
• c: 14.8093 ± 0.001 Å
• α: 90°
• β: 95.647 ± 0.005°
• γ: 90°
• Cell volume: 1926.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0564
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No