Information card for entry 1550055

Structure parameters

• Formula: C36 H58 N4 O2 Zn
• Calculated formula: C36 H58 N4 O2 Zn
• SMILES: [Zn]1234(Oc5c(cc(cc5C=[N]1CC[NH]2C)C(C)(C)C)C(C)(C)C)Oc1c(C(C)(C)C)cc(cc1C=[N]3CC[NH]4C)C(C)(C)C
• 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: 17.3189 ± 0.0003 Å
• b: 12.4391 ± 0.0003 Å
• c: 17.5819 ± 0.0003 Å
• α: 90°
• β: 104.339 ± 0.002°
• γ: 90°
• Cell volume: 3669.7 ± 0.13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No